1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H24F2N2O4S — CID 71264631

About 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71264631) has the molecular formula C29H24F2N2O4S and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71264631
• Molecular Formula: C29H24F2N2O4S
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.14
• IUPAC Name: 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H24F2N2O4S/c1-16-25(32-28(36)37-17(2)18-6-4-3-5-7-18)26(38-33-16)22-15-23(30)21(14-24(22)31)19-8-10-20(11-9-19)29(12-13-29)27(34)35/h3-11,14-15,17H,12-13H2,1-2H3,(H,32,36)(H,34,35)/t17-/m1/s1
• InChIKey: GAEXMTPHSFPFNP-QGZVFWFLSA-N
• XLogP: 7.49
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71264631) is 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)O[C@H](C)c1ccccc1.

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

The InChIKey is GAEXMTPHSFPFNP-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H24F2N2O4S/c1-16-25(32-28(36)37-17(2)18-6-4-3-5-7-18)26(38-33-16)22-15-23(30)21(14-24(22)31)19-8-10-20(11-9-19)29(12-13-29)27(34)35/h3-11,14-15,17H,12-13H2,1-2H3,(H,32,36)(H,34,35)/t17-/m1/s1.

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

1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 534.58 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71264631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).