2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile

C21H16N4S — CID 27001088

IUPAC2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C=c2sc(=C(C#N)C#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16N4S/c1-25(2)18-10-8-15(9-11-18)12-19-20(16-6-4-3-5-7-16)24-21(26-19)17(13-22)14-23/h3-12H,1-2H3
InChIKeyYFPJUGAGZFWRSL-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.90
Rot. Bonds3

About 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile

2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile (PubChem CID 27001088) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
PubChem CID27001088
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C=c2sc(=C(C#N)C#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16N4S/c1-25(2)18-10-8-15(9-11-18)12-19-20(16-6-4-3-5-7-16)24-21(26-19)17(13-22)14-23/h3-12H,1-2H3
InChIKeyYFPJUGAGZFWRSL-UHFFFAOYSA-N
XLogP2.90
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-4-phenyl-5-propylidene-1,3-thiazol-2-ylidene]propanedinitrile
CID 163869842
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
2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 88953976
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
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 682128
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 102370436
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]quinazoline-1,5-dione
CID 102228148
4-(2,5-diphenyl-1,3-oxazol-4-yl)-N,N-dimethylaniline
CID 18330802
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile (CID 27001088) is 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile is CN(C)c1ccc(C=c2sc(=C(C#N)C#N)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The InChIKey is YFPJUGAGZFWRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-25(2)18-10-8-15(9-11-18)12-19-20(16-6-4-3-5-7-16)24-21(26-19)17(13-22)14-23/h3-12H,1-2H3.
What are the key properties of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile has a molecular weight of 356.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 27001088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).