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

C10H9NO2S3 — CID 79139184

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1nc(Sc2csc(C(=O)O)c2)sc1C
InChIInChI=1S/C10H9NO2S3/c1-5-6(2)15-10(11-5)16-7-3-8(9(12)13)14-4-7/h3-4H,1-2H3,(H,12,13)
InChIKeyHZBLAQBNYBKPCL-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.67
Rot. Bonds3

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

4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139184) has the molecular formula C10H9NO2S3 and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID79139184
Molecular FormulaC10H9NO2S3
Molecular Weight271.39 g/mol
Exact Mass270.98
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1nc(Sc2csc(C(=O)O)c2)sc1C
InChIInChI=1S/C10H9NO2S3/c1-5-6(2)15-10(11-5)16-7-3-8(9(12)13)14-4-7/h3-4H,1-2H3,(H,12,13)
InChIKeyHZBLAQBNYBKPCL-UHFFFAOYSA-N
XLogP3.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid (CID 79139184) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid is Cc1nc(Sc2csc(C(=O)O)c2)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is HZBLAQBNYBKPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S3/c1-5-6(2)15-10(11-5)16-7-3-8(9(12)13)14-4-7/h3-4H,1-2H3,(H,12,13).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 271.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).