2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid

C8H9NO2S — CID 79725811

IUPAC2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCC(=Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C8H9NO2S/c1-5(8(10)11)3-7-4-12-6(2)9-7/h3-4H,1-2H3,(H,10,11)
InChIKeyUYPBUWRREYTSFP-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.94
Rot. Bonds2

About 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid

2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 79725811) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID79725811
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCC(=Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C8H9NO2S/c1-5(8(10)11)3-7-4-12-6(2)9-7/h3-4H,1-2H3,(H,10,11)
InChIKeyUYPBUWRREYTSFP-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (CID 79725811) is 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is CC(=Cc1csc(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is UYPBUWRREYTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5(8(10)11)3-7-4-12-6(2)9-7/h3-4H,1-2H3,(H,10,11).
What are the key properties of 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid has a molecular weight of 183.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 79725811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).