Information
Cefotiam Hexetil Hydrochloride is the hydrochloride salt of cefotiam hexetil. Cefotiam is a semi-synthetic, beta-lactam cephalosporin antibiotic with antibacterial activity.
| Canonical Smiles | CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl |
|---|---|
| IUPAC Name | 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride |
| InChIKey | FFSANQNELHESQJ-LWBICVDYSA-N |
| INCHI | 1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1 |
| Isomeric SMILES | CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl |
| PubChem CID | 175647 |
| Molecular Weight | 768.76 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactams |
| Subclass | Beta lactams |
| Intermediate Tree Nodes | Cephems |
| Direct Parent | Cephalosporins |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Alkylarylthioethers 2,4-disubstituted thiazoles Carbonic acid diesters 2-amino-1,3-thiazoles 1,3-thiazines Enoate esters Heteroaromatic compounds Tetrazoles Tertiary carboxylic acid amides Trialkylamines Azetidines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Acetals Thiohemiaminal derivatives Azacyclic compounds Dialkylthioethers Sulfenyl compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds Primary amines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Meta-thiazine - Carbonic acid diester - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrazole - Thiazole - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid ester - Carbonic acid derivative - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Hemithioaminal - Thioether - Sulfenyl compound - Dialkylthioether - Acetal - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organosulfur compound - Organopnictogen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary amine - Organic nitrogen compound - Amine - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. |
| External Descriptors | hydrochloride |
| Molecular Weight | 768.800 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 16 |
| Exact Mass | 767.151 Da |
| Monoisotopic Mass | 767.151 Da |
| Topological Polar Surface Area | 276.000 Ų |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Complexity | 1160.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
