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'}

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