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

C12H9NO2S — CID 69008565

IUPAC3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(-c2ccccc2)s1
InChIInChI=1S/C12H9NO2S/c14-11(15)7-6-10-8-13-12(16-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyGNPFKERIHNVNRQ-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.91
Rot. Bonds3

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

3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 69008565) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID69008565
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc(-c2ccccc2)s1
InChIInChI=1S/C12H9NO2S/c14-11(15)7-6-10-8-13-12(16-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyGNPFKERIHNVNRQ-UHFFFAOYSA-N
XLogP2.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.91
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-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 69008565) is 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid is O=C(O)C=Cc1cnc(-c2ccccc2)s1.
What is the InChIKey of 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is GNPFKERIHNVNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-11(15)7-6-10-8-13-12(16-10)9-4-2-1-3-5-9/h1-8H,(H,14,15).
What are the key properties of 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 231.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 69008565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).