(6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H21N7O4S3 — CID 54104446

About (6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54104446) has the molecular formula C19H21N7O4S3 and a molecular weight of 507.62 g/mol. Its IUPAC name is (6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-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)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54104446
• Molecular Formula: C19H21N7O4S3
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.08
• IUPAC Name: (6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(SCSc3cn[nH]n3)CC[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H21N7O4S3/c1-2-3-9(10-7-31-19(20)22-10)16(27)23-14-11-4-5-12(15(18(29)30)26(11)17(14)28)32-8-33-13-6-21-25-24-13/h3,6-7,11,14H,2,4-5,8H2,1H3,(H2,20,22)(H,23,27)(H,29,30)(H,21,24,25)/t11-,14-/m0/s1
• InChIKey: NCTKFCGYMINGNU-FZMZJTMJSA-N
• XLogP: 1.91
• TPSA: 167.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-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)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54104446) is (6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-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)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-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)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(SCSc3cn[nH]n3)CC[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NCTKFCGYMINGNU-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H21N7O4S3/c1-2-3-9(10-7-31-19(20)22-10)16(27)23-14-11-4-5-12(15(18(29)30)26(11)17(14)28)32-8-33-13-6-21-25-24-13/h3,6-7,11,14H,2,4-5,8H2,1H3,(H2,20,22)(H,23,27)(H,29,30)(H,21,24,25)/t11-,14-/m0/s1.

What are the key properties of (6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 507.62 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54104446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).