4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid

C20H20ClN3O3S — CID 91440397

IUPAC4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCOc1cccc(-c2nc(CCC(C)(C)C(=O)O)sc2-c2ccnc(Cl)n2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-20(2,18(25)26)9-7-15-24-16(12-5-4-6-13(11-12)27-3)17(28-15)14-8-10-22-19(21)23-14/h4-6,8,10-11H,7,9H2,1-3H3,(H,25,26)
InChIKeyMUAIFPRCGLEPCP-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.97
Rot. Bonds7

About 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid

4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 91440397) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
PubChem CID91440397
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCOc1cccc(-c2nc(CCC(C)(C)C(=O)O)sc2-c2ccnc(Cl)n2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-20(2,18(25)26)9-7-15-24-16(12-5-4-6-13(11-12)27-3)17(28-15)14-8-10-22-19(21)23-14/h4-6,8,10-11H,7,9H2,1-3H3,(H,25,26)
InChIKeyMUAIFPRCGLEPCP-UHFFFAOYSA-N
XLogP4.97
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

5-(2-chloropyrimidin-4-yl)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 86656306
5-(2-chloropyrimidin-4-yl)-4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 58236707
5-(2-chloropyrimidin-4-yl)-2-(cyclobutylmethyl)-4-(3,5-dimethoxyphenyl)-1,3-thiazole
CID 58377344
2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236859
2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236730
2-[4-(3-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]ethanol
CID 116867830
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156541265
2-[2-ethyl-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069372
5-(3-methoxyphenyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 106510854
2-chloro-5-(3-methoxyphenyl)-4-phenyl-1,3-thiazole
CID 54307577
2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956043
2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956125

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid (CID 91440397) is 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid is COc1cccc(-c2nc(CCC(C)(C)C(=O)O)sc2-c2ccnc(Cl)n2)c1.
What is the InChIKey of 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The InChIKey is MUAIFPRCGLEPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-20(2,18(25)26)9-7-15-24-16(12-5-4-6-13(11-12)27-3)17(28-15)14-8-10-22-19(21)23-14/h4-6,8,10-11H,7,9H2,1-3H3,(H,25,26).
What are the key properties of 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 417.92 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 91440397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).