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

C28H22ClFN2O4S — CID 71265818

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

1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265818) has the molecular formula C28H22ClFN2O4S and a molecular weight of 537.01 g/mol. Its IUPAC name is 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265818
• Molecular Formula: C28H22ClFN2O4S
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.10
• IUPAC Name: 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OCc1ccc(F)cc1Cl
• InChI: InChI=1S/C28H22ClFN2O4S/c1-16-24(31-27(35)36-15-20-8-11-22(30)14-23(20)29)25(37-32-16)19-4-2-17(3-5-19)18-6-9-21(10-7-18)28(12-13-28)26(33)34/h2-11,14H,12-13,15H2,1H3,(H,31,35)(H,33,34)
• InChIKey: KBOKVPTWNWRPPD-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71265818) is 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OCc1ccc(F)cc1Cl.

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

The InChIKey is KBOKVPTWNWRPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O4S/c1-16-24(31-27(35)36-15-20-8-11-22(30)14-23(20)29)25(37-32-16)19-4-2-17(3-5-19)18-6-9-21(10-7-18)28(12-13-28)26(33)34/h2-11,14H,12-13,15H2,1H3,(H,31,35)(H,33,34).

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

1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 537.01 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(2-chloro-4-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).