IUPAC name
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O
Compound class
Anti-Bacterial Agents; Cephalosporins; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Second-Generation Cephalosporins;
Therapeutic area
For treatment of severe infections caused by susceptible bacteria.
Common name
Cefotiam
IUPAC name
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O
INCHI
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
FORMULA
C18H23N9O4S3
Common name
Cefotiam
IUPAC name
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular weight
525.628
clogP
-0.583
clogS
-2.081
HBond Acceptor
9
HBond Donor
4
Total Polar Surface Area
251.3
Number of Rings
4
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00188 | tetrazole |
|
[nH]1nnnc1 | 0.0055 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00467 | 1-methyltetrazole |
|
Cn1nnnc1 | 0.0038 |
| FDBF00468 | 1-ethyltetrazole |
|
CCn1nnnc1 | 0.0003 |
