(E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H11ClN2S — CID 5286328

IUPAC(E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2S/c19-16-8-6-13(7-9-16)10-15(11-20)18-21-17(12-22-18)14-4-2-1-3-5-14/h1-10,12H/b15-10+
InChIKeyDGYIXQYTFLVTQV-XNTDXEJSSA-N
MW322.82 g/mol
LogP5.53
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 5286328) has the molecular formula C18H11ClN2S and a molecular weight of 322.82 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID5286328
Molecular FormulaC18H11ClN2S
Molecular Weight322.82 g/mol
Exact Mass322.03
IUPAC Name(E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2S/c19-16-8-6-13(7-9-16)10-15(11-20)18-21-17(12-22-18)14-4-2-1-3-5-14/h1-10,12H/b15-10+
InChIKeyDGYIXQYTFLVTQV-XNTDXEJSSA-N
XLogP5.53
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 5286328) is (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is DGYIXQYTFLVTQV-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H11ClN2S/c19-16-8-6-13(7-9-16)10-15(11-20)18-21-17(12-22-18)14-4-2-1-3-5-14/h1-10,12H/b15-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 322.82 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5286328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).