2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

C20H18ClNO3S — CID 22686061

IUPAC2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)sc1C(=O)O
InChIInChI=1S/C20H18ClNO3S/c1-4-16-18(20(23)24)26-19(22-16)13-5-7-14(8-6-13)25-15-9-11(2)17(21)12(3)10-15/h5-10H,4H2,1-3H3,(H,23,24)
InChIKeyJHSJMOCEIKIRTD-UHFFFAOYSA-N
MW387.89 g/mol
LogP6.13
Rot. Bonds5

About 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22686061) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID22686061
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)sc1C(=O)O
InChIInChI=1S/C20H18ClNO3S/c1-4-16-18(20(23)24)26-19(22-16)13-5-7-14(8-6-13)25-15-9-11(2)17(21)12(3)10-15/h5-10H,4H2,1-3H3,(H,23,24)
InChIKeyJHSJMOCEIKIRTD-UHFFFAOYSA-N
XLogP6.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22684855
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990507
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
4-ethyl-2-[(4-methoxy-2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969621
2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459194
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
4-ethyl-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 104838429
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 22686061) is 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)sc1C(=O)O.
What is the InChIKey of 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JHSJMOCEIKIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-4-16-18(20(23)24)26-19(22-16)13-5-7-14(8-6-13)25-15-9-11(2)17(21)12(3)10-15/h5-10H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 387.89 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22686061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).