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

C16H18ClNO3S — CID 19965127

IUPAC2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)(C)C)c(Cl)c2)sc1C(=O)O
InChIInChI=1S/C16H18ClNO3S/c1-9-13(15(19)20)22-14(18-9)10-5-6-12(11(17)7-10)21-8-16(2,3)4/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyWLUULDIPQSGHKT-UHFFFAOYSA-N
MW339.84 g/mol
LogP4.90
Rot. Bonds4

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

2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19965127) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID19965127
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)(C)C)c(Cl)c2)sc1C(=O)O
InChIInChI=1S/C16H18ClNO3S/c1-9-13(15(19)20)22-14(18-9)10-5-6-12(11(17)7-10)21-8-16(2,3)4/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyWLUULDIPQSGHKT-UHFFFAOYSA-N
XLogP4.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic 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

2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965164
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685689
2-(3-chloro-1-ethylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70221922
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980614
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151518393
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988996

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 19965127) is 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(OCC(C)(C)C)c(Cl)c2)sc1C(=O)O.
What is the InChIKey of 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WLUULDIPQSGHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-9-13(15(19)20)22-14(18-9)10-5-6-12(11(17)7-10)21-8-16(2,3)4/h5-7H,8H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 339.84 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19965127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).