(6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15F3N6O5S3 — CID 54112051

About (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54112051) has the molecular formula C14H15F3N6O5S3 and a molecular weight of 500.51 g/mol. Its IUPAC name is (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54112051
• Molecular Formula: C14H15F3N6O5S3
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.02
• IUPAC Name: (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)C(F)(F)CF)[C@@H]2SC1
• InChI: InChI=1S/C14H15F3N6O5S3/c1-5(30-13-19-21-22-20-13)6-2-29-11-8(10(25)23(11)9(6)12(26)27)18-7(24)3-31(28)14(16,17)4-15/h5,8,11H,2-4H2,1H3,(H,18,24)(H,26,27)(H,19,20,21,22)/t5?,8?,11-,31?/m0/s1
• InChIKey: NHULVSGCLCIVEV-GVDSCYIMSA-N
• XLogP: -0.27
• TPSA: 158.24 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	500.51
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54112051) is (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)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-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)C(F)(F)CF)[C@@H]2SC1.

What is the InChIKey of (6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NHULVSGCLCIVEV-GVDSCYIMSA-N. The full InChI is InChI=1S/C14H15F3N6O5S3/c1-5(30-13-19-21-22-20-13)6-2-29-11-8(10(25)23(11)9(6)12(26)27)18-7(24)3-31(28)14(16,17)4-15/h5,8,11H,2-4H2,1H3,(H,18,24)(H,26,27)(H,19,20,21,22)/t5?,8?,11-,31?/m0/s1.

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

(6S)-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 500.51 g/mol, XLogP of -0.27, 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-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54112051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).