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

C6H5NO2S — CID 19883551

IUPAC2-(1,3-thiazol-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1nccs1
InChIInChI=1S/C6H5NO2S/c1-4(6(8)9)5-7-2-3-10-5/h2-3H,1H2,(H,8,9)
InChIKeyYFMNCIJAYKRUON-UHFFFAOYSA-N
MW155.18 g/mol
LogP1.24
Rot. Bonds2

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

2-(1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 19883551) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID19883551
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-(1,3-thiazol-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1nccs1
InChIInChI=1S/C6H5NO2S/c1-4(6(8)9)5-7-2-3-10-5/h2-3H,1H2,(H,8,9)
InChIKeyYFMNCIJAYKRUON-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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(1,3-thiazol-2-yl)prop-2-enoic acid (CID 19883551) is 2-(1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1,3-thiazol-2-yl)prop-2-enoic acid is C=C(C(=O)O)c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is YFMNCIJAYKRUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c1-4(6(8)9)5-7-2-3-10-5/h2-3H,1H2,(H,8,9).
What are the key properties of 2-(1,3-thiazol-2-yl)prop-2-enoic acid?
2-(1,3-thiazol-2-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 2-(1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 19883551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).