5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid

C14H14ClNO2S — CID 106819575

IUPAC5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2sc(C(C)C)nc2C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-7(2)13-16-11(14(17)18)12(19-13)9-5-4-8(3)10(15)6-9/h4-7H,1-3H3,(H,17,18)
InChIKeyPEXVOXVJQKWYOR-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.59
Rot. Bonds3

About 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid

5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 106819575) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID106819575
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2sc(C(C)C)nc2C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-7(2)13-16-11(14(17)18)12(19-13)9-5-4-8(3)10(15)6-9/h4-7H,1-3H3,(H,17,18)
InChIKeyPEXVOXVJQKWYOR-UHFFFAOYSA-N
XLogP4.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-3-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510943
5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510928
5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510998
5-(4-ethoxyphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510956
3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035171
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
CID 116885597
5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
CID 78943773
5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 53271192
2-(1-methoxyethyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 79615913
5-(3-bromo-4-methylphenyl)-2-tert-butyl-1,3-thiazole-4-carboxylic acid
CID 106511009
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 106819575) is 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2sc(C(C)C)nc2C(=O)O)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is PEXVOXVJQKWYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-7(2)13-16-11(14(17)18)12(19-13)9-5-4-8(3)10(15)6-9/h4-7H,1-3H3,(H,17,18).
What are the key properties of 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 295.79 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106819575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).