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

C21H13N5OS — CID 168609712

IUPAC2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1cccc(-c2csc(-c3cccc(NC(C#N)=C(C#N)C#N)c3)n2)c1
InChIInChI=1S/C21H13N5OS/c1-27-18-7-3-4-14(9-18)20-13-28-21(26-20)15-5-2-6-17(8-15)25-19(12-24)16(10-22)11-23/h2-9,13,25H,1H3
InChIKeyPJXKTWCPHYDOLF-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.72
Rot. Bonds5

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

2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609712) has the molecular formula C21H13N5OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609712
Molecular FormulaC21H13N5OS
Molecular Weight383.44 g/mol
Exact Mass383.08
IUPAC Name2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1cccc(-c2csc(-c3cccc(NC(C#N)=C(C#N)C#N)c3)n2)c1
InChIInChI=1S/C21H13N5OS/c1-27-18-7-3-4-14(9-18)20-13-28-21(26-20)15-5-2-6-17(8-15)25-19(12-24)16(10-22)11-23/h2-9,13,25H,1H3
InChIKeyPJXKTWCPHYDOLF-UHFFFAOYSA-N
XLogP4.72
TPSA105.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 7148555
N-[3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 9173830
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-bromo-5-methoxy-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286197
N-[3-(4-benzamido-1,3-thiazol-2-yl)phenyl]-3-methoxybenzamide
CID 171982252
N-[4-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]phenyl]butanamide
CID 9356398
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587652
2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544214
2,6-dimethoxy-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108770580
3-methoxy-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 21358404
2-[[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340937

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile (CID 168609712) is 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile is COc1cccc(-c2csc(-c3cccc(NC(C#N)=C(C#N)C#N)c3)n2)c1.
What is the InChIKey of 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is PJXKTWCPHYDOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5OS/c1-27-18-7-3-4-14(9-18)20-13-28-21(26-20)15-5-2-6-17(8-15)25-19(12-24)16(10-22)11-23/h2-9,13,25H,1H3.
What are the key properties of 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile?
2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 383.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).