(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C24H15FN4O2S — CID 51045231

IUPAC(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(F)c([N+](=O)[O-])c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C24H15FN4O2S/c25-21-11-10-20(12-23(21)29(30)31)27-14-19(13-26)24-28-22(15-32-24)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-12,14-15,27H/b19-14+
InChIKeyITEIJEMUSDUXNG-XMHGGMMESA-N
MW442.48 g/mol
LogP6.50
Rot. Bonds6

About (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 51045231) has the molecular formula C24H15FN4O2S and a molecular weight of 442.48 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID51045231
Molecular FormulaC24H15FN4O2S
Molecular Weight442.48 g/mol
Exact Mass442.09
IUPAC Name(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(F)c([N+](=O)[O-])c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C24H15FN4O2S/c25-21-11-10-20(12-23(21)29(30)31)27-14-19(13-26)24-28-22(15-32-24)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-12,14-15,27H/b19-14+
InChIKeyITEIJEMUSDUXNG-XMHGGMMESA-N
XLogP6.50
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 51045231) is (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\Nc1ccc(F)c([N+](=O)[O-])c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is ITEIJEMUSDUXNG-XMHGGMMESA-N. The full InChI is InChI=1S/C24H15FN4O2S/c25-21-11-10-20(12-23(21)29(30)31)27-14-19(13-26)24-28-22(15-32-24)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-12,14-15,27H/b19-14+.
What are the key properties of (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 442.48 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 51045231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).