(6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H24F3N7O5S3 — CID 54142090

About (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54142090) has the molecular formula C19H24F3N7O5S3 and a molecular weight of 583.64 g/mol. Its IUPAC name is (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54142090
• Molecular Formula: C19H24F3N7O5S3
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.10
• IUPAC Name: (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN(CC)C(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)[C@@H]2SC1
• InChI: InChI=1S/C19H24F3N7O5S3/c1-3-28(4-2)12(31)6-5-10(37-18-24-26-27-25-18)9-7-35-16-13(15(32)29(16)14(9)17(33)34)23-11(30)8-36-19(20,21)22/h10,13,16H,3-8H2,1-2H3,(H,23,30)(H,33,34)(H,24,25,26,27)/t10?,13?,16-/m0/s1
• InChIKey: OBUKROYSTXXIHI-MEKTXKAGSA-N
• XLogP: 1.30
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54142090) is (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN(CC)C(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)[C@@H]2SC1.

What is the InChIKey of (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OBUKROYSTXXIHI-MEKTXKAGSA-N. The full InChI is InChI=1S/C19H24F3N7O5S3/c1-3-28(4-2)12(31)6-5-10(37-18-24-26-27-25-18)9-7-35-16-13(15(32)29(16)14(9)17(33)34)23-11(30)8-36-19(20,21)22/h10,13,16H,3-8H2,1-2H3,(H,23,30)(H,33,34)(H,24,25,26,27)/t10?,13?,16-/m0/s1.

What are the key properties of (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 583.64 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54142090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).