(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C23H14F2N2OS2 — CID 6295337

IUPAC(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(SC(F)F)cc2)o1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H14F2N2OS2/c24-23(25)30-19-9-6-16(7-10-19)21-11-8-18(28-21)12-17(13-26)22-27-20(14-29-22)15-4-2-1-3-5-15/h1-12,14,23H/b17-12+
InChIKeyGQZPTGWWIRAAND-SFQUDFHCSA-N
MW436.51 g/mol
LogP7.45
Rot. Bonds6

About (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6295337) has the molecular formula C23H14F2N2OS2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID6295337
Molecular FormulaC23H14F2N2OS2
Molecular Weight436.51 g/mol
Exact Mass436.05
IUPAC Name(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(SC(F)F)cc2)o1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H14F2N2OS2/c24-23(25)30-19-9-6-16(7-10-19)21-11-8-18(28-21)12-17(13-26)22-27-20(14-29-22)15-4-2-1-3-5-15/h1-12,14,23H/b17-12+
InChIKeyGQZPTGWWIRAAND-SFQUDFHCSA-N
XLogP7.45
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6295337) is (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(SC(F)F)cc2)o1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is GQZPTGWWIRAAND-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H14F2N2OS2/c24-23(25)30-19-9-6-16(7-10-19)21-11-8-18(28-21)12-17(13-26)22-27-20(14-29-22)15-4-2-1-3-5-15/h1-12,14,23H/b17-12+.
What are the key properties of (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 436.51 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6295337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).