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

C16H15N7O6S3 — CID 40738040

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

(6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 40738040) has the molecular formula C16H15N7O6S3 and a molecular weight of 497.54 g/mol. Its IUPAC name is (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 40738040
• Molecular Formula: C16H15N7O6S3
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.02
• IUPAC Name: (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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)c4nn(C)cc4[N+](=O)[O-])[C@H]3SC2)s1
• InChI: InChI=1S/C16H15N7O6S3/c1-6-18-19-16(32-6)31-5-7-4-30-14-10(13(25)22(14)11(7)15(26)27)17-12(24)9-8(23(28)29)3-21(2)20-9/h3,10,14H,4-5H2,1-2H3,(H,17,24)(H,26,27)/t10-,14-/m1/s1
• InChIKey: MMKOZVUKXAPEPM-QMTHXVAHSA-N
• XLogP: 0.63
• TPSA: 173.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	0.63
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 (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 40738040) is (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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)c4nn(C)cc4[N+](=O)[O-])[C@H]3SC2)s1.

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

The InChIKey is MMKOZVUKXAPEPM-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H15N7O6S3/c1-6-18-19-16(32-6)31-5-7-4-30-14-10(13(25)22(14)11(7)15(26)27)17-12(24)9-8(23(28)29)3-21(2)20-9/h3,10,14H,4-5H2,1-2H3,(H,17,24)(H,26,27)/t10-,14-/m1/s1.

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

(6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 497.54 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 40738040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).