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

C16H17N9O6S2 — CID 51455766

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

(6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51455766) has the molecular formula C16H17N9O6S2 and a molecular weight of 495.50 g/mol. Its IUPAC name is (6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51455766
• Molecular Formula: C16H17N9O6S2
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.07
• IUPAC Name: (6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)n1
• InChI: InChI=1S/C16H17N9O6S2/c1-3-23-4-8(25(30)31)9(19-23)12(26)17-10-13(27)24-11(15(28)29)7(5-32-14(10)24)6-33-16-18-20-21-22(16)2/h4,10,14H,3,5-6H2,1-2H3,(H,17,26)(H,28,29)/t10-,14-/m0/s1
• InChIKey: CTXRDMUXBDVZPC-HZMBPMFUSA-N
• XLogP: -0.52
• TPSA: 191.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51455766) is (6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)n1.

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

The InChIKey is CTXRDMUXBDVZPC-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H17N9O6S2/c1-3-23-4-8(25(30)31)9(19-23)12(26)17-10-13(27)24-11(15(28)29)7(5-32-14(10)24)6-33-16-18-20-21-22(16)2/h4,10,14H,3,5-6H2,1-2H3,(H,17,26)(H,28,29)/t10-,14-/m0/s1.

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

(6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 495.50 g/mol, XLogP of -0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51455766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).