2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid

C8H9NO2S — CID 79728802

IUPAC2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)c1nccs1
InChIInChI=1S/C8H9NO2S/c1-5(6(2)8(10)11)7-9-3-4-12-7/h3-4H,1-2H3,(H,10,11)
InChIKeyVCLFPYOSXRIRPL-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.02
Rot. Bonds2

About 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid

2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid (PubChem CID 79728802) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid
PubChem CID79728802
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)c1nccs1
InChIInChI=1S/C8H9NO2S/c1-5(6(2)8(10)11)7-9-3-4-12-7/h3-4H,1-2H3,(H,10,11)
InChIKeyVCLFPYOSXRIRPL-UHFFFAOYSA-N
XLogP2.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid (CID 79728802) is 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid is CC(C(=O)O)=C(C)c1nccs1.
What is the InChIKey of 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid?
The InChIKey is VCLFPYOSXRIRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5(6(2)8(10)11)7-9-3-4-12-7/h3-4H,1-2H3,(H,10,11).
What are the key properties of 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid?
2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid has a molecular weight of 183.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,3-thiazol-2-yl)but-2-enoic acid is sourced from PubChem (CID 79728802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).