3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid

C8H9NO2S — CID 66913187

IUPAC3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C8H9NO2S/c1-5-7(3-4-8(10)11)12-6(2)9-5/h3-4H,1-2H3,(H,10,11)
InChIKeyNKDMEDQBVUUABQ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.86
Rot. Bonds2

About 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid

3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 66913187) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID66913187
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C8H9NO2S/c1-5-7(3-4-8(10)11)12-6(2)9-5/h3-4H,1-2H3,(H,10,11)
InChIKeyNKDMEDQBVUUABQ-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 66913187) is 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid is Cc1nc(C)c(C=CC(=O)O)s1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is NKDMEDQBVUUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5-7(3-4-8(10)11)12-6(2)9-5/h3-4H,1-2H3,(H,10,11).
What are the key properties of 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 183.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 66913187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).