(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H15F3N4O6S4 — CID 151709705

About (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 151709705) has the molecular formula C15H15F3N4O6S4 and a molecular weight of 532.57 g/mol. Its IUPAC name is (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 151709705
• Molecular Formula: C15H15F3N4O6S4
• Molecular Weight: 532.57 g/mol
• Exact Mass: 531.98
• IUPAC Name: (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]3SC2)s1
• InChI: InChI=1S/C15H15F3N4O6S4/c1-6-20-21-14(31-6)30-3-7-2-29-12-9(11(24)22(12)10(7)13(25)26)19-8(23)4-32(27,28)5-15(16,17)18/h9,12H,2-5H2,1H3,(H,19,23)(H,25,26)/t9?,12-/m1/s1
• InChIKey: RGHLRIOIFSEFOP-FFFFSGIJSA-N
• XLogP: 0.65
• TPSA: 146.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 151709705) is (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]3SC2)s1.

What is the InChIKey of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RGHLRIOIFSEFOP-FFFFSGIJSA-N. The full InChI is InChI=1S/C15H15F3N4O6S4/c1-6-20-21-14(31-6)30-3-7-2-29-12-9(11(24)22(12)10(7)13(25)26)19-8(23)4-32(27,28)5-15(16,17)18/h9,12H,2-5H2,1H3,(H,19,23)(H,25,26)/t9?,12-/m1/s1.

What are the key properties of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.57 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 151709705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).