1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid

C30H26ClFN2O4S — CID 71265430

IUPAC1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(C3(C(=O)O)CC3)cc2)c(F)cc1-c1snc(C)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C30H26ClFN2O4S/c1-16-14-23(19-8-10-20(11-9-19)30(12-13-30)28(35)36)25(32)15-22(16)27-26(17(2)34-39-27)33-29(37)38-18(3)21-6-4-5-7-24(21)31/h4-11,14-15,18H,12-13H2,1-3H3,(H,33,37)(H,35,36)/t18-/m1/s1
InChIKeyUEOAMRSGPAERAD-GOSISDBHSA-N
MW565.07 g/mol
LogP8.31
Rot. Bonds7

About 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265430) has the molecular formula C30H26ClFN2O4S and a molecular weight of 565.07 g/mol. Its IUPAC name is 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71265430
Molecular FormulaC30H26ClFN2O4S
Molecular Weight565.07 g/mol
Exact Mass564.13
IUPAC Name1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(C3(C(=O)O)CC3)cc2)c(F)cc1-c1snc(C)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C30H26ClFN2O4S/c1-16-14-23(19-8-10-20(11-9-19)30(12-13-30)28(35)36)25(32)15-22(16)27-26(17(2)34-39-27)33-29(37)38-18(3)21-6-4-5-7-24(21)31/h4-11,14-15,18H,12-13H2,1-3H3,(H,33,37)(H,35,36)/t18-/m1/s1
InChIKeyUEOAMRSGPAERAD-GOSISDBHSA-N
XLogP8.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71265430) is 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2ccc(C3(C(=O)O)CC3)cc2)c(F)cc1-c1snc(C)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UEOAMRSGPAERAD-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26ClFN2O4S/c1-16-14-23(19-8-10-20(11-9-19)30(12-13-30)28(35)36)25(32)15-22(16)27-26(17(2)34-39-27)33-29(37)38-18(3)21-6-4-5-7-24(21)31/h4-11,14-15,18H,12-13H2,1-3H3,(H,33,37)(H,35,36)/t18-/m1/s1.
What are the key properties of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 565.07 g/mol, XLogP of 8.31, 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-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluoro-5-methylphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).