2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile

C19H12N4S — CID 168544214

IUPAC2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C19H12N4S/c20-10-14(11-21)12-22-17-8-4-7-16(9-17)19-23-18(13-24-19)15-5-2-1-3-6-15/h1-9,12-13,22H
InChIKeyOGTOSIZYBBISAZ-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.82
Rot. Bonds4

About 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile

2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544214) has the molecular formula C19H12N4S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168544214
Molecular FormulaC19H12N4S
Molecular Weight328.40 g/mol
Exact Mass328.08
IUPAC Name2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C19H12N4S/c20-10-14(11-21)12-22-17-8-4-7-16(9-17)19-23-18(13-24-19)15-5-2-1-3-6-15/h1-9,12-13,22H
InChIKeyOGTOSIZYBBISAZ-UHFFFAOYSA-N
XLogP4.82
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
2-[[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340937
3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345812
(1Z)-2-amino-2-imino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)anilino]ethanimidoyl cyanide
CID 172978503
(1Z)-2-amino-2-imino-N-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]ethanimidoyl cyanide
CID 172979286
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3759662
2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile
CID 168542375
3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345538
2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544206
2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168609712
[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]thiourea
CID 169358392

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile (CID 168544214) is 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(-c2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is OGTOSIZYBBISAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4S/c20-10-14(11-21)12-22-17-8-4-7-16(9-17)19-23-18(13-24-19)15-5-2-1-3-6-15/h1-9,12-13,22H.
What are the key properties of 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile?
2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 328.40 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).