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

C19H18ClF3N6O4S3 — CID 98158270

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

(6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 98158270) has the molecular formula C19H18ClF3N6O4S3 and a molecular weight of 583.04 g/mol. Its IUPAC name is (6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 98158270
• Molecular Formula: C19H18ClF3N6O4S3
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.02
• IUPAC Name: (6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C)[C@H]3SC2)s1
• InChI: InChI=1S/C19H18ClF3N6O4S3/c1-6-10(20)13(19(21,22)23)27-29(6)7(2)14(30)24-11-15(31)28-12(17(32)33)9(4-34-16(11)28)5-35-18-26-25-8(3)36-18/h7,11,16H,4-5H2,1-3H3,(H,24,30)(H,32,33)/t7-,11+,16-/m1/s1
• InChIKey: ZTQOKUYLKZQROV-CFEGQOMGSA-N
• XLogP: 3.12
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 98158270) is (6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C)[C@H]3SC2)s1.

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

The InChIKey is ZTQOKUYLKZQROV-CFEGQOMGSA-N. The full InChI is InChI=1S/C19H18ClF3N6O4S3/c1-6-10(20)13(19(21,22)23)27-29(6)7(2)14(30)24-11-15(31)28-12(17(32)33)9(4-34-16(11)28)5-35-18-26-25-8(3)36-18/h7,11,16H,4-5H2,1-3H3,(H,24,30)(H,32,33)/t7-,11+,16-/m1/s1.

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

(6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 583.04 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 98158270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).