3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile

C24H21N3S — CID 139798131

IUPAC3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(C=Cc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C24H21N3S/c1-2-27(17-5-16-25)20-12-8-18(9-13-20)10-15-23-26-24-21-7-4-3-6-19(21)11-14-22(24)28-23/h3-4,6-15H,2,5,17H2,1H3
InChIKeyIZBPCCYMQGWRBQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP6.36
Rot. Bonds6

About 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile

3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile (PubChem CID 139798131) has the molecular formula C24H21N3S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile
PubChem CID139798131
Molecular FormulaC24H21N3S
Molecular Weight383.52 g/mol
Exact Mass383.15
IUPAC Name3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(C=Cc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C24H21N3S/c1-2-27(17-5-16-25)20-12-8-18(9-13-20)10-15-23-26-24-21-7-4-3-6-19(21)11-14-22(24)28-23/h3-4,6-15H,2,5,17H2,1H3
InChIKeyIZBPCCYMQGWRBQ-UHFFFAOYSA-N
XLogP6.36
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propanenitrile
CID 70223318
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 4238915
2-[(E)-2-(3,4-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966822
2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
CID 3940763
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
CID 135591315
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966840
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 3403870
2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966836
4-[2-(3H-benzo[e]benzimidazol-2-yl)ethenyl]-N,N-diethylaniline
CID 139798138
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
CID 135593938
2-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)benzo[g][1,3]benzothiazole
CID 58659825

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile?
The IUPAC name of 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile (CID 139798131) is 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile.
What is the SMILES notation for 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile?
The canonical SMILES for 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile is CCN(CCC#N)c1ccc(C=Cc2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile?
The InChIKey is IZBPCCYMQGWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3S/c1-2-27(17-5-16-25)20-12-8-18(9-13-20)10-15-23-26-24-21-7-4-3-6-19(21)11-14-22(24)28-23/h3-4,6-15H,2,5,17H2,1H3.
What are the key properties of 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile?
3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile has a molecular weight of 383.52 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)-N-ethylanilino]propanenitrile is sourced from PubChem (CID 139798131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).