(E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide

C15H12N4O2S — CID 48908699

IUPAC(E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide
SMILESCc1nc(/C=C/C(=O)C(C#N)C(=O)Nc2ccccn2)cs1
InChIInChI=1S/C15H12N4O2S/c1-10-18-11(9-22-10)5-6-13(20)12(8-16)15(21)19-14-4-2-3-7-17-14/h2-7,9,12H,1H3,(H,17,19,21)/b6-5+
InChIKeyKLQBZTUCYUEBRW-AATRIKPKSA-N
MW312.35 g/mol
LogP2.21
Rot. Bonds5

About (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide

(E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide (PubChem CID 48908699) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide.

Molecular Properties

Compound Name(E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide
PubChem CID48908699
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name(E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide
SMILESCc1nc(/C=C/C(=O)C(C#N)C(=O)Nc2ccccn2)cs1
InChIInChI=1S/C15H12N4O2S/c1-10-18-11(9-22-10)5-6-13(20)12(8-16)15(21)19-14-4-2-3-7-17-14/h2-7,9,12H,1H3,(H,17,19,21)/b6-5+
InChIKeyKLQBZTUCYUEBRW-AATRIKPKSA-N
XLogP2.21
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide?
The IUPAC name of (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide (CID 48908699) is (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide.
What is the SMILES notation for (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide?
The canonical SMILES for (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide is Cc1nc(/C=C/C(=O)C(C#N)C(=O)Nc2ccccn2)cs1.
What is the InChIKey of (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide?
The InChIKey is KLQBZTUCYUEBRW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-10-18-11(9-22-10)5-6-13(20)12(8-16)15(21)19-14-4-2-3-7-17-14/h2-7,9,12H,1H3,(H,17,19,21)/b6-5+.
What are the key properties of (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide?
(E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide has a molecular weight of 312.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-5-(2-methyl-1,3-thiazol-4-yl)-3-oxo-N-pyridin-2-ylpent-4-enamide is sourced from PubChem (CID 48908699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).