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

C29H27ClN2O4S — CID 71267116

IUPACmethyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)c(C)c1
InChIInChI=1S/C29H27ClN2O4S/c1-17-15-20(16-26(33)35-4)9-14-23(17)21-10-12-22(13-11-21)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-15,19H,16H2,1-4H3,(H,31,34)/t19-/m1/s1
InChIKeyKKMBVQWBXIMVLZ-LJQANCHMSA-N
MW535.07 g/mol
LogP7.77
Rot. Bonds7

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

methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate (PubChem CID 71267116) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate
PubChem CID71267116
Molecular FormulaC29H27ClN2O4S
Molecular Weight535.07 g/mol
Exact Mass534.14
IUPAC Namemethyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)c(C)c1
InChIInChI=1S/C29H27ClN2O4S/c1-17-15-20(16-26(33)35-4)9-14-23(17)21-10-12-22(13-11-21)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-15,19H,16H2,1-4H3,(H,31,34)/t19-/m1/s1
InChIKeyKKMBVQWBXIMVLZ-LJQANCHMSA-N
XLogP7.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
CID 71267118
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
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
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 89449117
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
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-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid
CID 71267062
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
CID 71266603
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
CID 90299162
methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate
CID 90428050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate (CID 71267116) is methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate is COC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)c(C)c1.
What is the InChIKey of methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate?
The InChIKey is KKMBVQWBXIMVLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-17-15-20(16-26(33)35-4)9-14-23(17)21-10-12-22(13-11-21)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-15,19H,16H2,1-4H3,(H,31,34)/t19-/m1/s1.
What are the key properties of methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate?
methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate has a molecular weight of 535.07 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate is sourced from PubChem (CID 71267116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).