(6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H14F3N5O6S3 — CID 70613697

About (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70613697) has the molecular formula C14H14F3N5O6S3 and a molecular weight of 501.49 g/mol. Its IUPAC name is (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70613697
• Molecular Formula: C14H14F3N5O6S3
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.01
• IUPAC Name: (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CS(=O)(=O)C(F)(F)CF)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12
• InChI: InChI=1S/C14H14F3N5O6S3/c15-5-14(16,17)31(27,28)4-7(23)19-9-11(24)22-10(13(25)26)6(3-30-12(9)22)2-29-8-1-18-21-20-8/h1,9,12H,2-5H2,(H,19,23)(H,25,26)(H,18,20,21)/t9?,12-/m0/s1
• InChIKey: CUXHOXHVWIBLMK-ACGXKRRESA-N
• XLogP: -0.39
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70613697) is (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CS(=O)(=O)C(F)(F)CF)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12.

What is the InChIKey of (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CUXHOXHVWIBLMK-ACGXKRRESA-N. The full InChI is InChI=1S/C14H14F3N5O6S3/c15-5-14(16,17)31(27,28)4-7(23)19-9-11(24)22-10(13(25)26)6(3-30-12(9)22)2-29-8-1-18-21-20-8/h1,9,12H,2-5H2,(H,19,23)(H,25,26)(H,18,20,21)/t9?,12-/m0/s1.

What are the key properties of (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 501.49 g/mol, XLogP of -0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-7-[[2-(1,1,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70613697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).