2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C14H13Cl2NO2S — CID 114360505

IUPAC2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)O
InChIInChI=1S/C14H13Cl2NO2S/c1-7(2)5-11-12(14(18)19)20-13(17-11)9-4-3-8(15)6-10(9)16/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyZCEASDZHDKIPDG-UHFFFAOYSA-N
MW330.24 g/mol
LogP5.01
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360505) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360505
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)O
InChIInChI=1S/C14H13Cl2NO2S/c1-7(2)5-11-12(14(18)19)20-13(17-11)9-4-3-8(15)6-10(9)16/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyZCEASDZHDKIPDG-UHFFFAOYSA-N
XLogP5.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.24
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497
2-(4-fluoro-2-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360469
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920330
2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360289
4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360339
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745206
4-(2-methylpropyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227048
2-(4-bromo-3-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360511
4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 114360335
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360505) is 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZCEASDZHDKIPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-7(2)5-11-12(14(18)19)20-13(17-11)9-4-3-8(15)6-10(9)16/h3-4,6-7H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 330.24 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).