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

C16H13NO2S3 — CID 18537460

IUPAC4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C16H13NO2S3/c1-9-3-5-10(6-4-9)12-8-21-14(17-12)11-7-13(15(18)19)22-16(11)20-2/h3-8H,1-2H3,(H,18,19)
InChIKeyLVTYBTSMFUNATC-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.27
Rot. Bonds4

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

4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 18537460) has the molecular formula C16H13NO2S3 and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID18537460
Molecular FormulaC16H13NO2S3
Molecular Weight347.49 g/mol
Exact Mass347.01
IUPAC Name4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C16H13NO2S3/c1-9-3-5-10(6-4-9)12-8-21-14(17-12)11-7-13(15(18)19)22-16(11)20-2/h3-8H,1-2H3,(H,18,19)
InChIKeyLVTYBTSMFUNATC-UHFFFAOYSA-N
XLogP5.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
CID 614467
4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 654980
4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
4-(4-(3-(Trifluoromethyl)phenyl)-2-thiazolyl)benzoic acid
CID 1483724
4-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152348
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic Acid
CID 2353244
Benzoic acid, 3-(4-methyl-2-thiazolyl)-
CID 215202
(2-Phenyl-1,3-thiazol-4-yl)methyl thiophene-2-carboxylate
CID 2115030
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-methylthiophene-2-carboxylate
CID 2997521
4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid hydrobromide
CID 6603383
3-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152252
3-[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152299

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid (CID 18537460) is 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)cc1-c1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is LVTYBTSMFUNATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S3/c1-9-3-5-10(6-4-9)12-8-21-14(17-12)11-7-13(15(18)19)22-16(11)20-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 347.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 18537460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).