3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C25H19N3S — CID 3721609

IUPAC3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C25H19N3S/c1-18-7-13-23(14-8-18)27-16-22(15-26)25-28-24(17-29-25)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-14,16-17,27H,1H3
InChIKeyKHZGJXKEVIEZNA-UHFFFAOYSA-N
MW393.52 g/mol
LogP6.76
Rot. Bonds5

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

3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3721609) has the molecular formula C25H19N3S and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3721609
Molecular FormulaC25H19N3S
Molecular Weight393.52 g/mol
Exact Mass393.13
IUPAC Name3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C25H19N3S/c1-18-7-13-23(14-8-18)27-16-22(15-26)25-28-24(17-29-25)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-14,16-17,27H,1H3
InChIKeyKHZGJXKEVIEZNA-UHFFFAOYSA-N
XLogP6.76
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 56.76
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

3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzenesulfonamide
CID 2253271
3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3276582
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3721609) is 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1.
What is the InChIKey of 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is KHZGJXKEVIEZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3S/c1-18-7-13-23(14-8-18)27-16-22(15-26)25-28-24(17-29-25)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-14,16-17,27H,1H3.
What are the key properties of 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 393.52 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3721609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).