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

C29H25FN2O4S — CID 78057781

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

1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 78057781) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 78057781
• Molecular Formula: C29H25FN2O4S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c(F)c2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C29H25FN2O4S/c1-17-25(31-28(35)36-18(2)19-6-4-3-5-7-19)26(37-32-17)21-10-13-23(24(30)16-21)20-8-11-22(12-9-20)29(14-15-29)27(33)34/h3-13,16,18H,14-15H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: CEZQGOZPELTZGR-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-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 78057781) is 1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c(F)c2)c1NC(=O)OC(C)c1ccccc1.

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

The InChIKey is CEZQGOZPELTZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-17-25(31-28(35)36-18(2)19-6-4-3-5-7-19)26(37-32-17)21-10-13-23(24(30)16-21)20-8-11-22(12-9-20)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-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-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-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).