5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C15H10ClNO2S2 — CID 106817928

IUPAC5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2nc(-c3cc(C(=O)O)cs3)cs2)cc1Cl
InChIInChI=1S/C15H10ClNO2S2/c1-8-2-3-9(4-11(8)16)14-17-12(7-21-14)13-5-10(6-20-13)15(18)19/h2-7H,1H3,(H,18,19)
InChIKeyAPHCZZIDFNQBTR-UHFFFAOYSA-N
MW335.84 g/mol
LogP5.20
Rot. Bonds3

About 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 106817928) has the molecular formula C15H10ClNO2S2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID106817928
Molecular FormulaC15H10ClNO2S2
Molecular Weight335.84 g/mol
Exact Mass334.98
IUPAC Name5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2nc(-c3cc(C(=O)O)cs3)cs2)cc1Cl
InChIInChI=1S/C15H10ClNO2S2/c1-8-2-3-9(4-11(8)16)14-17-12(7-21-14)13-5-10(6-20-13)15(18)19/h2-7H,1H3,(H,18,19)
InChIKeyAPHCZZIDFNQBTR-UHFFFAOYSA-N
XLogP5.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 135975584
5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 106817927
5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355771
5-[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63549537
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
5-[2-(5-chloro-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 107124569
5-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 82732281
1-(3-chloro-4-methylphenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286290
5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 114884542
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 106817928) is 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is Cc1ccc(-c2nc(-c3cc(C(=O)O)cs3)cs2)cc1Cl.
What is the InChIKey of 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is APHCZZIDFNQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S2/c1-8-2-3-9(4-11(8)16)14-17-12(7-21-14)13-5-10(6-20-13)15(18)19/h2-7H,1H3,(H,18,19).
What are the key properties of 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 335.84 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 106817928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).