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

C12H10N2O2S — CID 173392183

IUPAC3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Nc2ccccc2)n1
InChIInChI=1S/C12H10N2O2S/c15-11(16)7-6-10-8-17-12(14-10)13-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)
InChIKeyNHTVYYRNZPQHHY-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.98
Rot. Bonds4

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

3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 173392183) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID173392183
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(Nc2ccccc2)n1
InChIInChI=1S/C12H10N2O2S/c15-11(16)7-6-10-8-17-12(14-10)13-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)
InChIKeyNHTVYYRNZPQHHY-UHFFFAOYSA-N
XLogP2.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-anilino-1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid (CID 173392183) is 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid is O=C(O)C=Cc1csc(Nc2ccccc2)n1.
What is the InChIKey of 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is NHTVYYRNZPQHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-11(16)7-6-10-8-17-12(14-10)13-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16).
What are the key properties of 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid?
3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid has a molecular weight of 246.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 173392183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).