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

C6H5NO2S — CID 67437915

IUPAC3-(1,3-thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cncs1
InChIInChI=1S/C6H5NO2S/c8-6(9)2-1-5-3-7-4-10-5/h1-4H,(H,8,9)
InChIKeyLTZHGASQJGKDOQ-UHFFFAOYSA-N
MW155.18 g/mol
LogP1.24
Rot. Bonds2

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

3-(1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 67437915) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 3-(1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID67437915
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name3-(1,3-thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cncs1
InChIInChI=1S/C6H5NO2S/c8-6(9)2-1-5-3-7-4-10-5/h1-4H,(H,8,9)
InChIKeyLTZHGASQJGKDOQ-UHFFFAOYSA-N
XLogP1.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 51.24
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

N,N-dimethyl-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 68849301
(E)-1-(3-phenylphenyl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 167905585
1-(furan-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 67074004
2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
CID 167897593
(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
CID 68877521
(E)-1-(2-methyl-1H-indol-3-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 166225115
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 166225100
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 112641188
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
ethyl (2R)-4-phenyl-2-[[(Z)-3-(1,3-thiazol-5-yl)prop-2-enoyl]amino]butanoate
CID 166281001
(E)-N-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 166232176
(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107595376

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(1,3-thiazol-5-yl)prop-2-enoic acid (CID 67437915) is 3-(1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1,3-thiazol-5-yl)prop-2-enoic acid is O=C(O)C=Cc1cncs1.
What is the InChIKey of 3-(1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is LTZHGASQJGKDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-6(9)2-1-5-3-7-4-10-5/h1-4H,(H,8,9).
What are the key properties of 3-(1,3-thiazol-5-yl)prop-2-enoic acid?
3-(1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 155.18 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 67437915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).