3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

C21H24Cl2FN3O3S2 — CID 59145156

About 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 59145156) has the molecular formula C21H24Cl2FN3O3S2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• PubChem CID: 59145156
• Molecular Formula: C21H24Cl2FN3O3S2
• Molecular Weight: 520.48 g/mol
• Exact Mass: 519.06
• IUPAC Name: 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Cl)c(Cl)c2F)s1)C(=O)O
• InChI: InChI=1S/C21H24Cl2FN3O3S2/c1-21(2,18(28)29)11-31-15-9-25-19(32-15)26-20(30)27(10-12-5-3-4-6-12)14-8-7-13(22)16(23)17(14)24/h7-9,12H,3-6,10-11H2,1-2H3,(H,28,29)(H,25,26,30)
• InChIKey: UAUZWKGOPPCXAF-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 59145156) is 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Cl)c(Cl)c2F)s1)C(=O)O.

What is the InChIKey of 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

The InChIKey is UAUZWKGOPPCXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O3S2/c1-21(2,18(28)29)11-31-15-9-25-19(32-15)26-20(30)27(10-12-5-3-4-6-12)14-8-7-13(22)16(23)17(14)24/h7-9,12H,3-6,10-11H2,1-2H3,(H,28,29)(H,25,26,30).

What are the key properties of 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?

3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 520.48 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59145156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).