(6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H20Cl2N4O5S3 — CID 54273396

About (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54273396) has the molecular formula C26H20Cl2N4O5S3 and a molecular weight of 635.58 g/mol. Its IUPAC name is (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54273396
• Molecular Formula: C26H20Cl2N4O5S3
• Molecular Weight: 635.58 g/mol
• Exact Mass: 634.00
• IUPAC Name: (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1nc(-c2ccccc2)cs1)NC1C(=O)N2C(C(=O)O)=C(CNC(=O)c3c(Cl)cccc3Cl)CS[C@@H]12
• InChI: InChI=1S/C26H20Cl2N4O5S3/c27-15-7-4-8-16(28)19(15)22(34)29-9-14-10-38-24-20(23(35)32(24)21(14)25(36)37)31-18(33)12-40-26-30-17(11-39-26)13-5-2-1-3-6-13/h1-8,11,20,24H,9-10,12H2,(H,29,34)(H,31,33)(H,36,37)/t20?,24-/m0/s1
• InChIKey: RLTBARQRDUWLNY-JWIMYKKASA-N
• XLogP: 4.38
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54273396) is (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1nc(-c2ccccc2)cs1)NC1C(=O)N2C(C(=O)O)=C(CNC(=O)c3c(Cl)cccc3Cl)CS[C@@H]12.

What is the InChIKey of (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RLTBARQRDUWLNY-JWIMYKKASA-N. The full InChI is InChI=1S/C26H20Cl2N4O5S3/c27-15-7-4-8-16(28)19(15)22(34)29-9-14-10-38-24-20(23(35)32(24)21(14)25(36)37)31-18(33)12-40-26-30-17(11-39-26)13-5-2-1-3-6-13/h1-8,11,20,24H,9-10,12H2,(H,29,34)(H,31,33)(H,36,37)/t20?,24-/m0/s1.

What are the key properties of (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 635.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54273396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).