(6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N7O6S3 — CID 92763109

About (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 92763109) has the molecular formula C17H17N7O6S3 and a molecular weight of 511.57 g/mol. Its IUPAC name is (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 92763109
• Molecular Formula: C17H17N7O6S3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.04
• IUPAC Name: (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1
• InChI: InChI=1S/C17H17N7O6S3/c1-7(22-4-10(3-18-22)24(29)30)13(25)19-11-14(26)23-12(16(27)28)9(5-31-15(11)23)6-32-17-21-20-8(2)33-17/h3-4,7,11,15H,5-6H2,1-2H3,(H,19,25)(H,27,28)/t7-,11-,15-/m0/s1
• InChIKey: UKUJRDHWNBDZFT-AKNJWJSBSA-N
• XLogP: 1.04
• TPSA: 173.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 92763109) is (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1.

What is the InChIKey of (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UKUJRDHWNBDZFT-AKNJWJSBSA-N. The full InChI is InChI=1S/C17H17N7O6S3/c1-7(22-4-10(3-18-22)24(29)30)13(25)19-11-14(26)23-12(16(27)28)9(5-31-15(11)23)6-32-17-21-20-8(2)33-17/h3-4,7,11,15H,5-6H2,1-2H3,(H,19,25)(H,27,28)/t7-,11-,15-/m0/s1.

What are the key properties of (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 92763109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).