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

C18H11F2N3S — CID 3759662

IUPAC3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(F)c(F)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11F2N3S/c19-15-7-6-14(8-16(15)20)22-10-13(9-21)18-23-17(11-24-18)12-4-2-1-3-5-12/h1-8,10-11,22H
InChIKeyPDSRHJCQOBBQDB-UHFFFAOYSA-N
MW339.37 g/mol
LogP5.06
Rot. Bonds4

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

3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3759662) has the molecular formula C18H11F2N3S and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3759662
Molecular FormulaC18H11F2N3S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(F)c(F)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11F2N3S/c19-15-7-6-14(8-16(15)20)22-10-13(9-21)18-23-17(11-24-18)12-4-2-1-3-5-12/h1-8,10-11,22H
InChIKeyPDSRHJCQOBBQDB-UHFFFAOYSA-N
XLogP5.06
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 51045231
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
2-(4-phenyl-1,3-thiazol-2-yl)-3-(quinolin-6-ylamino)prop-2-enenitrile
CID 1389538
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
CID 3753565
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzenesulfonamide
CID 2253271
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
3-(3,4-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3728054

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3759662) is 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=CNc1ccc(F)c(F)c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is PDSRHJCQOBBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3S/c19-15-7-6-14(8-16(15)20)22-10-13(9-21)18-23-17(11-24-18)12-4-2-1-3-5-12/h1-8,10-11,22H.
What are the key properties of 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 339.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3759662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).