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

C17H15FN6O4S2 — CID 41032018

About (6S,7S)-7-[(3-fluorobenzoyl)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-[(3-fluorobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 41032018) has the molecular formula C17H15FN6O4S2 and a molecular weight of 450.48 g/mol. Its IUPAC name is (6S,7S)-7-[(3-fluorobenzoyl)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-[(3-fluorobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 41032018
• Molecular Formula: C17H15FN6O4S2
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.06
• IUPAC Name: (6S,7S)-7-[(3-fluorobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccc(F)c3)[C@@H]2SC1
• InChI: InChI=1S/C17H15FN6O4S2/c1-23-17(20-21-22-23)30-7-9-6-29-15-11(14(26)24(15)12(9)16(27)28)19-13(25)8-3-2-4-10(18)5-8/h2-5,11,15H,6-7H2,1H3,(H,19,25)(H,27,28)/t11-,15-/m0/s1
• InChIKey: KKJSIRIPNAPYDN-NHYWBVRUSA-N
• XLogP: 0.49
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(3-fluorobenzoyl)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-[(3-fluorobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 41032018) is (6S,7S)-7-[(3-fluorobenzoyl)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-[(3-fluorobenzoyl)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-[(3-fluorobenzoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccc(F)c3)[C@@H]2SC1.

What is the InChIKey of (6S,7S)-7-[(3-fluorobenzoyl)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 KKJSIRIPNAPYDN-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H15FN6O4S2/c1-23-17(20-21-22-23)30-7-9-6-29-15-11(14(26)24(15)12(9)16(27)28)19-13(25)8-3-2-4-10(18)5-8/h2-5,11,15H,6-7H2,1H3,(H,19,25)(H,27,28)/t11-,15-/m0/s1.

What are the key properties of (6S,7S)-7-[(3-fluorobenzoyl)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-[(3-fluorobenzoyl)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 450.48 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[(3-fluorobenzoyl)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 41032018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).