1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid

C29H23Cl2FN2O4S — CID 78058000

About 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 78058000) has the molecular formula C29H23Cl2FN2O4S and a molecular weight of 585.48 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 78058000
• Molecular Formula: C29H23Cl2FN2O4S
• Molecular Weight: 585.48 g/mol
• Exact Mass: 584.07
• IUPAC Name: 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(-c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C29H23Cl2FN2O4S/c1-15-25(33-28(37)38-16(2)19-5-3-4-6-22(19)30)26(39-34-15)21-13-23(31)20(14-24(21)32)17-7-9-18(10-8-17)29(11-12-29)27(35)36/h3-10,13-14,16H,11-12H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: GTQKFHCPPHJXDB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid (CID 78058000) is 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is GTQKFHCPPHJXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN2O4S/c1-15-25(33-28(37)38-16(2)19-5-3-4-6-22(19)30)26(39-34-15)21-13-23(31)20(14-24(21)32)17-7-9-18(10-8-17)29(11-12-29)27(35)36/h3-10,13-14,16H,11-12H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 585.48 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78058000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).