2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide

C21H18N4OS — CID 4257389

IUPAC2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
SMILESCCc1ccc(-c2csc(C(C#N)=CNc3ccccc3C(N)=O)n2)cc1
InChIInChI=1S/C21H18N4OS/c1-2-14-7-9-15(10-8-14)19-13-27-21(25-19)16(11-22)12-24-18-6-4-3-5-17(18)20(23)26/h3-10,12-13,24H,2H2,1H3,(H2,23,26)
InChIKeyBHHDOQQYPODTHO-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.45
Rot. Bonds6

About 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide

2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide (PubChem CID 4257389) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
PubChem CID4257389
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
SMILESCCc1ccc(-c2csc(C(C#N)=CNc3ccccc3C(N)=O)n2)cc1
InChIInChI=1S/C21H18N4OS/c1-2-14-7-9-15(10-8-14)19-13-27-21(25-19)16(11-22)12-24-18-6-4-3-5-17(18)20(23)26/h3-10,12-13,24H,2H2,1H3,(H2,23,26)
InChIKeyBHHDOQQYPODTHO-UHFFFAOYSA-N
XLogP4.45
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3641351
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558454
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3606787
ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 3843587
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
The IUPAC name of 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide (CID 4257389) is 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide.
What is the SMILES notation for 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
The canonical SMILES for 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide is CCc1ccc(-c2csc(C(C#N)=CNc3ccccc3C(N)=O)n2)cc1.
What is the InChIKey of 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
The InChIKey is BHHDOQQYPODTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-2-14-7-9-15(10-8-14)19-13-27-21(25-19)16(11-22)12-24-18-6-4-3-5-17(18)20(23)26/h3-10,12-13,24H,2H2,1H3,(H2,23,26).
What are the key properties of 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide has a molecular weight of 374.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide is sourced from PubChem (CID 4257389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).