(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23N5O10S3 — CID 70582618

IUPAC(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)NS(=O)(=O)c1ccccc1C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIInChI=1S/C23H23N5O10S3/c1-2-37-23(34)27-41(35,36)14-6-4-3-5-13(14)21(33)38-8-11-9-39-19-16(18(30)28(19)17(11)20(31)32)26-15(29)7-12-10-40-22(24)25-12/h3-6,10,16,19H,2,7-9H2,1H3,(H2,24,25)(H,26,29)(H,27,34)(H,31,32)/t16-,19-/m1/s1
InChIKeyPVKABMYSLBRHMC-VQIMIIECSA-N
MW625.66 g/mol
LogP0.30
Rot. Bonds10

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70582618) has the molecular formula C23H23N5O10S3 and a molecular weight of 625.66 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70582618
Molecular FormulaC23H23N5O10S3
Molecular Weight625.66 g/mol
Exact Mass625.06
IUPAC Name(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)NS(=O)(=O)c1ccccc1C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIInChI=1S/C23H23N5O10S3/c1-2-37-23(34)27-41(35,36)14-6-4-3-5-13(14)21(33)38-8-11-9-39-19-16(18(30)28(19)17(11)20(31)32)26-15(29)7-12-10-40-22(24)25-12/h3-6,10,16,19H,2,7-9H2,1H3,(H2,24,25)(H,26,29)(H,27,34)(H,31,32)/t16-,19-/m1/s1
InChIKeyPVKABMYSLBRHMC-VQIMIIECSA-N
XLogP0.30
TPSA224.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54155435
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14180350
(6R)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702176
benzhydryl 7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23358431
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54171050
(6R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88737879
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22804036
(6S)-3-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54066278
sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173436585
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822981
(6R,7R)-3-(3-carboxypropanoyloxymethyl)-8-oxo-7-[[2-(2-sulfophenyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88745703
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88776370

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70582618) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)NS(=O)(=O)c1ccccc1C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PVKABMYSLBRHMC-VQIMIIECSA-N. The full InChI is InChI=1S/C23H23N5O10S3/c1-2-37-23(34)27-41(35,36)14-6-4-3-5-13(14)21(33)38-8-11-9-39-19-16(18(30)28(19)17(11)20(31)32)26-15(29)7-12-10-40-22(24)25-12/h3-6,10,16,19H,2,7-9H2,1H3,(H2,24,25)(H,26,29)(H,27,34)(H,31,32)/t16-,19-/m1/s1.
What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 625.66 g/mol, XLogP of 0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70582618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).