2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile

C14H7N5S — CID 168609826

IUPAC2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C14H7N5S/c15-5-11(6-16)13(7-17)19-12-3-1-10(2-4-12)14-8-20-9-18-14/h1-4,8-9,19H
InChIKeyZRBGVNGIKLLHJI-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.05
Rot. Bonds3

About 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609826) has the molecular formula C14H7N5S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609826
Molecular FormulaC14H7N5S
Molecular Weight277.31 g/mol
Exact Mass277.04
IUPAC Name2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C14H7N5S/c15-5-11(6-16)13(7-17)19-12-3-1-10(2-4-12)14-8-20-9-18-14/h1-4,8-9,19H
InChIKeyZRBGVNGIKLLHJI-UHFFFAOYSA-N
XLogP3.05
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610794
2-chloro-N-[4-(1,3-thiazol-4-yl)phenyl]benzamide
CID 67321630
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168607088
2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethene-1,1,2-tricarbonitrile
CID 10446997
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608075
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609578
2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607720
[4-(1,3-thiazol-4-yl)phenyl]boronic acid
CID 67212242
4-(4-ethylphenyl)-1,3-thiazole
CID 3919361

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609826) is 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(-c2cscn2)cc1.
What is the InChIKey of 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is ZRBGVNGIKLLHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5S/c15-5-11(6-16)13(7-17)19-12-3-1-10(2-4-12)14-8-20-9-18-14/h1-4,8-9,19H.
What are the key properties of 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 277.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-4-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).