2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile

C33H31N5S — CID 71476778

IUPAC2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(/C=C/C(c2ccc(N(C)C)cc2)=c2\sc(=C(C#N)C#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C33H31N5S/c1-5-38(6-2)29-17-12-24(13-18-29)14-21-30(25-15-19-28(20-16-25)37(3)4)32-31(26-10-8-7-9-11-26)36-33(39-32)27(22-34)23-35/h7-21H,5-6H2,1-4H3/b21-14+,32-30+
InChIKeyWZSFUQDUJFMDSK-TZKXASBQSA-N
MW529.71 g/mol
LogP5.83
Rot. Bonds8

About 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile

2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile (PubChem CID 71476778) has the molecular formula C33H31N5S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
PubChem CID71476778
Molecular FormulaC33H31N5S
Molecular Weight529.71 g/mol
Exact Mass529.23
IUPAC Name2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(/C=C/C(c2ccc(N(C)C)cc2)=c2\sc(=C(C#N)C#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C33H31N5S/c1-5-38(6-2)29-17-12-24(13-18-29)14-21-30(25-15-19-28(20-16-25)37(3)4)32-31(26-10-8-7-9-11-26)36-33(39-32)27(22-34)23-35/h7-21H,5-6H2,1-4H3/b21-14+,32-30+
InChIKeyWZSFUQDUJFMDSK-TZKXASBQSA-N
XLogP5.83
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 27001088
2-[(5Z)-4-phenyl-5-propylidene-1,3-thiazol-2-ylidene]propanedinitrile
CID 163869842
4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline
CID 76797321
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
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N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine
CID 91528608
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
bis[4-(diethylamino)phenyl]methanone;bis[4-(dimethylamino)phenyl]methanone;diphenylmethanone
CID 161451495
4-[2-[4-[(E)-2-[4-[(E)-2-[4-[4-[4-(dimethylamino)phenyl]-5-phenyl-1,3-oxazol-2-yl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazol-4-yl]-N,N-dimethylaniline
CID 58939652
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propanenitrile
CID 70223318

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile (CID 71476778) is 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile is CCN(CC)c1ccc(/C=C/C(c2ccc(N(C)C)cc2)=c2\sc(=C(C#N)C#N)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The InChIKey is WZSFUQDUJFMDSK-TZKXASBQSA-N. The full InChI is InChI=1S/C33H31N5S/c1-5-38(6-2)29-17-12-24(13-18-29)14-21-30(25-15-19-28(20-16-25)37(3)4)32-31(26-10-8-7-9-11-26)36-33(39-32)27(22-34)23-35/h7-21H,5-6H2,1-4H3/b21-14+,32-30+.
What are the key properties of 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile has a molecular weight of 529.71 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 71476778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).