2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C22H21ClN2O4S — CID 10275334

IUPAC2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-13-18(30-20(25-13)15-6-8-16(23)9-7-15)19(26)24-12-14-4-10-17(11-5-14)29-22(2,3)21(27)28/h4-11H,12H2,1-3H3,(H,24,26)(H,27,28)
InChIKeySJPXIGHMUPWWJA-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.94
Rot. Bonds7

About 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10275334) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID10275334
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-13-18(30-20(25-13)15-6-8-16(23)9-7-15)19(26)24-12-14-4-10-17(11-5-14)29-22(2,3)21(27)28/h4-11H,12H2,1-3H3,(H,24,26)(H,27,28)
InChIKeySJPXIGHMUPWWJA-UHFFFAOYSA-N
XLogP4.94
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-Methyl-2-(4-(((4-methyl-2-(4-trifluoromethylphenyl)-thiazol-5-ylcarbonyl)amino)methyl)phenoxy)propionic acid
CID 9956726
2-Methyl-2-{4-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}formamido)methyl]phenoxy}propanoic acid
CID 10116561
2-[4-({[2-(4-Methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10138146
2-Methyl-2-phenoxypropanoic acid, 27
CID 10141305
2-[4-({[2-(4-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10159635
2-[4-({[2-(4-Tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10162063
2-Methyl-2-{4-[2-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)ethyl]phenoxy}propanoic acid
CID 10163556
2-Methyl-2-[4-({[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]formamido}methyl)phenoxy]propanoic acid
CID 10280116
2-Methyl-2-[4-({[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]formamido}methyl)phenoxy]propanoic acid
CID 10297943
2-Methyl-2-{4-[({4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
CID 10300279
2-Methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)amino]methyl}phenoxy)propanoic acid
CID 16109190
2-Methyl-2-{4-[({4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
CID 16109209

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 10275334) is 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is SJPXIGHMUPWWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-13-18(30-20(25-13)15-6-8-16(23)9-7-15)19(26)24-12-14-4-10-17(11-5-14)29-22(2,3)21(27)28/h4-11H,12H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 444.94 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10275334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).