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

C29H23Cl2FN2O4S — CID 71265474

IUPAC1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2Cl)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C29H23Cl2FN2O4S/c1-15-25(33-28(37)38-16(2)19-5-3-4-6-22(19)30)26(39-34-15)21-14-24(32)20(13-23(21)31)17-7-9-18(10-8-17)29(11-12-29)27(35)36/h3-10,13-14,16H,11-12H2,1-2H3,(H,33,37)(H,35,36)/t16-/m1/s1
InChIKeyBVWFSZRXCFPLRM-MRXNPFEDSA-N
MW585.48 g/mol
LogP8.66
Rot. Bonds7

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

1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265474) has the molecular formula C29H23Cl2FN2O4S and a molecular weight of 585.48 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71265474
Molecular FormulaC29H23Cl2FN2O4S
Molecular Weight585.48 g/mol
Exact Mass584.07
IUPAC Name1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2Cl)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C29H23Cl2FN2O4S/c1-15-25(33-28(37)38-16(2)19-5-3-4-6-22(19)30)26(39-34-15)21-14-24(32)20(13-23(21)31)17-7-9-18(10-8-17)29(11-12-29)27(35)36/h3-10,13-14,16H,11-12H2,1-2H3,(H,33,37)(H,35,36)/t16-/m1/s1
InChIKeyBVWFSZRXCFPLRM-MRXNPFEDSA-N
XLogP8.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.48
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71265474) is 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2Cl)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BVWFSZRXCFPLRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H23Cl2FN2O4S/c1-15-25(33-28(37)38-16(2)19-5-3-4-6-22(19)30)26(39-34-15)21-14-24(32)20(13-23(21)31)17-7-9-18(10-8-17)29(11-12-29)27(35)36/h3-10,13-14,16H,11-12H2,1-2H3,(H,33,37)(H,35,36)/t16-/m1/s1.
What are the key properties of 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 585.48 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).