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

C10H9NO2S3 — CID 91494473

IUPAC5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(C)cs1
InChIInChI=1S/C10H9NO2S3/c1-5-4-15-8(11-5)6-3-7(9(12)13)16-10(6)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyPBQZKPUVNBOZAL-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.60
Rot. Bonds3

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

5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid (PubChem CID 91494473) has the molecular formula C10H9NO2S3 and a molecular weight of 271.39 g/mol. Its IUPAC name is 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
PubChem CID91494473
Molecular FormulaC10H9NO2S3
Molecular Weight271.39 g/mol
Exact Mass270.98
IUPAC Name5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(C)cs1
InChIInChI=1S/C10H9NO2S3/c1-5-4-15-8(11-5)6-3-7(9(12)13)16-10(6)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyPBQZKPUVNBOZAL-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid (CID 91494473) is 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid is CSc1sc(C(=O)O)cc1-c1nc(C)cs1.
What is the InChIKey of 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
The InChIKey is PBQZKPUVNBOZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S3/c1-5-4-15-8(11-5)6-3-7(9(12)13)16-10(6)14-2/h3-4H,1-2H3,(H,12,13).
What are the key properties of 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid?
5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid has a molecular weight of 271.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 91494473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).