5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid

C13H9NO2S4 — CID 141025710

IUPAC5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(-c2cccs2)cs1
InChIInChI=1S/C13H9NO2S4/c1-17-13-7(5-10(20-13)12(15)16)11-14-8(6-19-11)9-3-2-4-18-9/h2-6H,1H3,(H,15,16)
InChIKeyQIPDRZVDTKXYGM-UHFFFAOYSA-N
MW339.49 g/mol
LogP5.02
Rot. Bonds4

About 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid

5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid (PubChem CID 141025710) has the molecular formula C13H9NO2S4 and a molecular weight of 339.49 g/mol. Its IUPAC name is 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
PubChem CID141025710
Molecular FormulaC13H9NO2S4
Molecular Weight339.49 g/mol
Exact Mass338.95
IUPAC Name5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(-c2cccs2)cs1
InChIInChI=1S/C13H9NO2S4/c1-17-13-7(5-10(20-13)12(15)16)11-14-8(6-19-11)9-3-2-4-18-9/h2-6H,1H3,(H,15,16)
InChIKeyQIPDRZVDTKXYGM-UHFFFAOYSA-N
XLogP5.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
2-methylsulfanyl-6-thiophen-2-ylpyridine-3-carboxylic acid
CID 82119497
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid
CID 16780129
methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18672194
methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
CID 57053883
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
2-pyridin-4-yl-4-thiophen-2-yl-1,3-thiazole
CID 100596517
methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 18537201
4-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537008
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-thiophen-2-yl-1,3-thiazole
CID 11726073

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid (CID 141025710) is 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid is CSc1sc(C(=O)O)cc1-c1nc(-c2cccs2)cs1.
What is the InChIKey of 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The InChIKey is QIPDRZVDTKXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S4/c1-17-13-7(5-10(20-13)12(15)16)11-14-8(6-19-11)9-3-2-4-18-9/h2-6H,1H3,(H,15,16).
What are the key properties of 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid has a molecular weight of 339.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 141025710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).