(E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide

C15H13N5OS — CID 38897994

IUPAC(E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide
SMILESCc1csc(NC(=O)/C=C/c2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C15H13N5OS/c1-11-10-22-15(17-11)18-14(21)8-7-12-9-16-20(19-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18,21)/b8-7+
InChIKeyDAHNBILONIEBEW-BQYQJAHWSA-N
MW311.37 g/mol
LogP2.68
Rot. Bonds4

About (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide

(E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide (PubChem CID 38897994) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide
PubChem CID38897994
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name(E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide
SMILESCc1csc(NC(=O)/C=C/c2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C15H13N5OS/c1-11-10-22-15(17-11)18-14(21)8-7-12-9-16-20(19-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18,21)/b8-7+
InChIKeyDAHNBILONIEBEW-BQYQJAHWSA-N
XLogP2.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
(E)-3-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 898821
N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 891253
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide
CID 134355236
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361581
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 16582919

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide (CID 38897994) is (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide is Cc1csc(NC(=O)/C=C/c2cnn(-c3ccccc3)n2)n1.
What is the InChIKey of (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
The InChIKey is DAHNBILONIEBEW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-11-10-22-15(17-11)18-14(21)8-7-12-9-16-20(19-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18,21)/b8-7+.
What are the key properties of (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide?
(E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide has a molecular weight of 311.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enamide is sourced from PubChem (CID 38897994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).