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

C16H10N2OS — CID 5338470

IUPAC(E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccco1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H10N2OS/c17-10-13(9-14-7-4-8-19-14)16-18-15(11-20-16)12-5-2-1-3-6-12/h1-9,11H/b13-9+
InChIKeySSRQBWIPDFIOQZ-UKTHLTGXSA-N
MW278.34 g/mol
LogP4.47
Rot. Bonds3

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

(E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 5338470) has the molecular formula C16H10N2OS and a molecular weight of 278.34 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID5338470
Molecular FormulaC16H10N2OS
Molecular Weight278.34 g/mol
Exact Mass278.05
IUPAC Name(E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccco1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H10N2OS/c17-10-13(9-14-7-4-8-19-14)16-18-15(11-20-16)12-5-2-1-3-6-12/h1-9,11H/b13-9+
InChIKeySSRQBWIPDFIOQZ-UKTHLTGXSA-N
XLogP4.47
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 5338470) is (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccco1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is SSRQBWIPDFIOQZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H10N2OS/c17-10-13(9-14-7-4-8-19-14)16-18-15(11-20-16)12-5-2-1-3-6-12/h1-9,11H/b13-9+.
What are the key properties of (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 278.34 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5338470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).