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

C13H14N2O2S2 — CID 138042731

IUPAC5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(/C=C/c2cnc(C(C)C)s2)nc1C(=O)O
InChIInChI=1S/C13H14N2O2S2/c1-7(2)12-14-6-9(19-12)4-5-10-15-11(13(16)17)8(3)18-10/h4-7H,1-3H3,(H,16,17)/b5-4+
InChIKeyFPWGJRNGZSIXFQ-SNAWJCMRSA-N
MW294.40 g/mol
LogP3.90
Rot. Bonds4

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

5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138042731) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID138042731
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(/C=C/c2cnc(C(C)C)s2)nc1C(=O)O
InChIInChI=1S/C13H14N2O2S2/c1-7(2)12-14-6-9(19-12)4-5-10-15-11(13(16)17)8(3)18-10/h4-7H,1-3H3,(H,16,17)/b5-4+
InChIKeyFPWGJRNGZSIXFQ-SNAWJCMRSA-N
XLogP3.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 138042731) is 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is Cc1sc(/C=C/c2cnc(C(C)C)s2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FPWGJRNGZSIXFQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-7(2)12-14-6-9(19-12)4-5-10-15-11(13(16)17)8(3)18-10/h4-7H,1-3H3,(H,16,17)/b5-4+.
What are the key properties of 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-(2-propan-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138042731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).