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

C28H25ClN2O4S — CID 71267118

IUPAC2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1-c1ccc(-c2snc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C28H25ClN2O4S/c1-16-14-19(15-25(32)33)8-13-22(16)20-9-11-21(12-10-20)27-26(17(2)31-36-27)30-28(34)35-18(3)23-6-4-5-7-24(23)29/h4-14,18H,15H2,1-3H3,(H,30,34)(H,32,33)/t18-/m1/s1
InChIKeyFYPWEARPGDMRLL-GOSISDBHSA-N
MW521.04 g/mol
LogP7.68
Rot. Bonds7

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

2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid (PubChem CID 71267118) has the molecular formula C28H25ClN2O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
PubChem CID71267118
Molecular FormulaC28H25ClN2O4S
Molecular Weight521.04 g/mol
Exact Mass520.12
IUPAC Name2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1-c1ccc(-c2snc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C28H25ClN2O4S/c1-16-14-19(15-25(32)33)8-13-22(16)20-9-11-21(12-10-20)27-26(17(2)31-36-27)30-28(34)35-18(3)23-6-4-5-7-24(23)29/h4-14,18H,15H2,1-3H3,(H,30,34)(H,32,33)/t18-/m1/s1
InChIKeyFYPWEARPGDMRLL-GOSISDBHSA-N
XLogP7.68
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate
CID 71267116
methyl 2-[3-chloro-4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetate
CID 71266699
methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate
CID 78057800
1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid
CID 78057819
2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid
CID 71267062
1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78058000
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
CID 71266603
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 89449117
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 71266466
disodium;1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-methylphenyl]phenyl]cyclopropane-1-carboxylic acid;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[2-chloro-5-methyl-4-[4-[1-(oxomethyl)cyclopropyl]phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate;dihydroxide
CID 158380566
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid (CID 71267118) is 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid is Cc1cc(CC(=O)O)ccc1-c1ccc(-c2snc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid?
The InChIKey is FYPWEARPGDMRLL-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25ClN2O4S/c1-16-14-19(15-25(32)33)8-13-22(16)20-9-11-21(12-10-20)27-26(17(2)31-36-27)30-28(34)35-18(3)23-6-4-5-7-24(23)29/h4-14,18H,15H2,1-3H3,(H,30,34)(H,32,33)/t18-/m1/s1.
What are the key properties of 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid?
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid has a molecular weight of 521.04 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid is sourced from PubChem (CID 71267118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).