(E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide

C14H10N2OS — CID 167101469

IUPAC(E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide
SMILESC#Cc1nc(NC(=O)/C=C/c2ccccc2)cs1
InChIInChI=1S/C14H10N2OS/c1-2-14-16-12(10-18-14)15-13(17)9-8-11-6-4-3-5-7-11/h1,3-10H,(H,15,17)/b9-8+
InChIKeyLJKQHDNRKPLWQQ-CMDGGOBGSA-N
MW254.31 g/mol
LogP2.78
Rot. Bonds3

About (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide

(E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide (PubChem CID 167101469) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide
PubChem CID167101469
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name(E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide
SMILESC#Cc1nc(NC(=O)/C=C/c2ccccc2)cs1
InChIInChI=1S/C14H10N2OS/c1-2-14-16-12(10-18-14)15-13(17)9-8-11-6-4-3-5-7-11/h1,3-10H,(H,15,17)/b9-8+
InChIKeyLJKQHDNRKPLWQQ-CMDGGOBGSA-N
XLogP2.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide (CID 167101469) is (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide is C#Cc1nc(NC(=O)/C=C/c2ccccc2)cs1.
What is the InChIKey of (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide?
The InChIKey is LJKQHDNRKPLWQQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H10N2OS/c1-2-14-16-12(10-18-14)15-13(17)9-8-11-6-4-3-5-7-11/h1,3-10H,(H,15,17)/b9-8+.
What are the key properties of (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide?
(E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide has a molecular weight of 254.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethynyl-1,3-thiazol-4-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 167101469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).