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

C15H9Cl2NO2S3 — CID 91607211

IUPAC4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C15H9Cl2NO2S3/c1-21-15-9(5-12(23-15)14(19)20)13-18-11(6-22-13)8-3-2-7(16)4-10(8)17/h2-6H,1H3,(H,19,20)
InChIKeyVUWGRMFDKWRGEO-UHFFFAOYSA-N
MW402.35 g/mol
LogP6.27
Rot. Bonds4

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

4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 91607211) has the molecular formula C15H9Cl2NO2S3 and a molecular weight of 402.35 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID91607211
Molecular FormulaC15H9Cl2NO2S3
Molecular Weight402.35 g/mol
Exact Mass400.92
IUPAC Name4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C15H9Cl2NO2S3/c1-21-15-9(5-12(23-15)14(19)20)13-18-11(6-22-13)8-3-2-7(16)4-10(8)17/h2-6H,1H3,(H,19,20)
InChIKeyVUWGRMFDKWRGEO-UHFFFAOYSA-N
XLogP6.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 141025710
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 141025732
1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
CID 23735015
methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 141449706
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
4-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537008
4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 704237
4-(2,4-dichlorophenyl)-2-(4-methyl-3-pyridinyl)-1,3-thiazole;hydrochloride
CID 67551034
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid (CID 91607211) is 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)cc1-c1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is VUWGRMFDKWRGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S3/c1-21-15-9(5-12(23-15)14(19)20)13-18-11(6-22-13)8-3-2-7(16)4-10(8)17/h2-6H,1H3,(H,19,20).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid?
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 402.35 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 91607211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).