(6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N7O6S3 — CID 54440538

About (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54440538) has the molecular formula C18H17N7O6S3 and a molecular weight of 523.58 g/mol. Its IUPAC name is (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54440538
• Molecular Formula: C18H17N7O6S3
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.04
• IUPAC Name: (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=CCC(=O)O)C(=O)NC(Sn2ccnn2)[C@H]2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1
• InChI: InChI=1S/C18H17N7O6S3/c19-18-21-9(7-33-18)8(1-2-11(26)27)13(28)22-14(34-24-5-4-20-23-24)12-15(29)25-10(17(30)31)3-6-32-16(12)25/h1,3-5,7,12,14,16H,2,6H2,(H2,19,21)(H,22,28)(H,26,27)(H,30,31)/t12-,14?,16-/m0/s1
• InChIKey: WNUBIKVQPQMFAA-PDULFRILSA-N
• XLogP: 0.31
• TPSA: 193.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54440538) is (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=CCC(=O)O)C(=O)NC(Sn2ccnn2)[C@H]2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1.

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

The InChIKey is WNUBIKVQPQMFAA-PDULFRILSA-N. The full InChI is InChI=1S/C18H17N7O6S3/c19-18-21-9(7-33-18)8(1-2-11(26)27)13(28)22-14(34-24-5-4-20-23-24)12-15(29)25-10(17(30)31)3-6-32-16(12)25/h1,3-5,7,12,14,16H,2,6H2,(H2,19,21)(H,22,28)(H,26,27)(H,30,31)/t12-,14?,16-/m0/s1.

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

(6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 523.58 g/mol, XLogP of 0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-(triazol-1-ylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54440538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).