2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid

C27H21ClN2O4S — CID 71267062

IUPAC2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid
SMILESCc1nsc(C#Cc2ccc3cc(CC(=O)O)ccc3c2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O4S/c1-16-26(29-27(33)34-17(2)22-5-3-4-6-23(22)28)24(35-30-16)12-9-18-7-10-21-14-19(15-25(31)32)8-11-20(21)13-18/h3-8,10-11,13-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1
InChIKeyYPFRGPUQZOTSGU-QGZVFWFLSA-N
MW505.00 g/mol
LogP6.59
Rot. Bonds5

About 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid

2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid (PubChem CID 71267062) has the molecular formula C27H21ClN2O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid
PubChem CID71267062
Molecular FormulaC27H21ClN2O4S
Molecular Weight505.00 g/mol
Exact Mass504.09
IUPAC Name2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid
SMILESCc1nsc(C#Cc2ccc3cc(CC(=O)O)ccc3c2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O4S/c1-16-26(29-27(33)34-17(2)22-5-3-4-6-23(22)28)24(35-30-16)12-9-18-7-10-21-14-19(15-25(31)32)8-11-20(21)13-18/h3-8,10-11,13-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1
InChIKeyYPFRGPUQZOTSGU-QGZVFWFLSA-N
XLogP6.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid 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

1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid
CID 78057927
[(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate
CID 89448907
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-[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-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate
CID 71267116
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate
CID 78057800
2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid
CID 46239991
2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
CID 70875777
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
CID 71266603
2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid
CID 46239987

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 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) is 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid is Cc1nsc(C#Cc2ccc3cc(CC(=O)O)ccc3c2)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid?
The InChIKey is YPFRGPUQZOTSGU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H21ClN2O4S/c1-16-26(29-27(33)34-17(2)22-5-3-4-6-23(22)28)24(35-30-16)12-9-18-7-10-21-14-19(15-25(31)32)8-11-20(21)13-18/h3-8,10-11,13-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1.
What are the key properties of 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid?
2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid has a molecular weight of 505.00 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71267062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).