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

C7H7NO2S — CID 169460223

IUPAC3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCc1cnc(C=CC(=O)O)s1
InChIInChI=1S/C7H7NO2S/c1-5-4-8-6(11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyUETDRMULHXQVLK-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.55
Rot. Bonds2

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

3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 169460223) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID169460223
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCc1cnc(C=CC(=O)O)s1
InChIInChI=1S/C7H7NO2S/c1-5-4-8-6(11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyUETDRMULHXQVLK-UHFFFAOYSA-N
XLogP1.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.55
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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Related Compounds

(2E)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 14338576
3-(2-Methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 20388956
2-Thiazoleacrylic acid
CID 53401849
(Z)-2-Fluoro-3-(thiazol-2-YL)acrylic acid
CID 104077579
(E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 170439045
2-Fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 174156550
2-Fluoro-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 79725921
(E)-2-fluoro-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 133680777
(2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid
CID 21405584
5-(2-Methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid
CID 53935475
3-(2-Methyl-5-thiazolyl)-2-propenoic acid
CID 54128426
(E)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 90403082

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid (CID 169460223) is 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid is Cc1cnc(C=CC(=O)O)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is UETDRMULHXQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-5-4-8-6(11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10).
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid?
3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 169.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 169460223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).