7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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

C16H16N7O6S3+ — CID 5110492

About 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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

7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 5110492) has the molecular formula C16H16N7O6S3+ and a molecular weight of 498.55 g/mol. Its IUPAC name is 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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: 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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: 5110492
• Molecular Formula: C16H16N7O6S3+
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.03
• IUPAC Name: 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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(NC(=O)C4N=[N+](C)C=C4[N+](=O)[O-])C3SC2)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/h3,9-10,14H,4-5H2,1-2H3,(H-,17,24,26,27)/p+1
• InChIKey: MFHKWOWETRMJOJ-UHFFFAOYSA-O
• XLogP: 0.27
• TPSA: 171.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 5110492) is 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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(NC(=O)C4N=[N+](C)C=C4[N+](=O)[O-])C3SC2)s1.

What is the InChIKey of 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 MFHKWOWETRMJOJ-UHFFFAOYSA-O. 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/h3,9-10,14H,4-5H2,1-2H3,(H-,17,24,26,27)/p+1.

What are the key properties of 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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?

7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 498.55 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-methyl-4-nitro-3H-pyrazol-1-ium-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 5110492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).