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

C29H25FN2O4S — CID 78057673

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

1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 78057673) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 78057673
• Molecular Formula: C29H25FN2O4S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-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)OC(C)c1cccc(F)c1
• InChI: InChI=1S/C29H25FN2O4S/c1-17-25(31-28(35)36-18(2)22-4-3-5-24(30)16-22)26(37-32-17)21-8-6-19(7-9-21)20-10-12-23(13-11-20)29(14-15-29)27(33)34/h3-13,16,18H,14-15H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: OLLXGPVQWQPRDO-UHFFFAOYSA-N
• XLogP: 7.35
• 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	516.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 78057673) is 1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-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)OC(C)c1cccc(F)c1.

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

The InChIKey is OLLXGPVQWQPRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-17-25(31-28(35)36-18(2)22-4-3-5-24(30)16-22)26(37-32-17)21-8-6-19(7-9-21)20-10-12-23(13-11-20)29(14-15-29)27(33)34/h3-13,16,18H,14-15H2,1-2H3,(H,31,35)(H,33,34).

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

1-[4-[4-[4-[1-(3-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 7.35, 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-[1-(3-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).