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

C13H11Cl2NO2S — CID 106510928

IUPAC5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c(-c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C13H11Cl2NO2S/c1-6(2)12-16-10(13(17)18)11(19-12)7-3-8(14)5-9(15)4-7/h3-6H,1-2H3,(H,17,18)
InChIKeyLNZLEOHDCJKWJB-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.94
Rot. Bonds3

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

5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 106510928) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID106510928
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Name5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c(-c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C13H11Cl2NO2S/c1-6(2)12-16-10(13(17)18)11(19-12)7-3-8(14)5-9(15)4-7/h3-6H,1-2H3,(H,17,18)
InChIKeyLNZLEOHDCJKWJB-UHFFFAOYSA-N
XLogP4.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106819575
5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510998
5-(4-bromo-3-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510943
5-(4-ethoxyphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510956
2-bromo-5-(3-chloro-5-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 106510196
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
3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036209
3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
CID 116885597
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 2764077
3,4-dichloro-6-propan-2-ylpyridine-2-carboxylic acid
CID 166584147

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 106510928) is 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is CC(C)c1nc(C(=O)O)c(-c2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is LNZLEOHDCJKWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c1-6(2)12-16-10(13(17)18)11(19-12)7-3-8(14)5-9(15)4-7/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.21 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).