5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid

C11H9NO2S2 — CID 58112074

IUPAC5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)s2)cs1
InChIInChI=1S/C11H9NO2S2/c1-7-12-8(6-15-7)2-3-9-4-5-10(16-9)11(13)14/h2-6H,1H3,(H,13,14)/b3-2+
InChIKeySASGLSIMIOJNDN-NSCUHMNNSA-N
MW251.33 g/mol
LogP3.38
Rot. Bonds3

About 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid

5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid (PubChem CID 58112074) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid
PubChem CID58112074
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)s2)cs1
InChIInChI=1S/C11H9NO2S2/c1-7-12-8(6-15-7)2-3-9-4-5-10(16-9)11(13)14/h2-6H,1H3,(H,13,14)/b3-2+
InChIKeySASGLSIMIOJNDN-NSCUHMNNSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid (CID 58112074) is 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid is Cc1nc(/C=C/c2ccc(C(=O)O)s2)cs1.
What is the InChIKey of 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid?
The InChIKey is SASGLSIMIOJNDN-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9NO2S2/c1-7-12-8(6-15-7)2-3-9-4-5-10(16-9)11(13)14/h2-6H,1H3,(H,13,14)/b3-2+.
What are the key properties of 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid?
5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58112074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).