3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide

C21H16N4OS2 — CID 2967332

IUPAC3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide
SMILESN#CC(=Cc1cn(CCC(N)=O)c2ccccc12)Sc1nc2ccccc2s1
InChIInChI=1S/C21H16N4OS2/c22-12-15(27-21-24-17-6-2-4-8-19(17)28-21)11-14-13-25(10-9-20(23)26)18-7-3-1-5-16(14)18/h1-8,11,13H,9-10H2,(H2,23,26)
InChIKeyVHDQRTVIALOCDK-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.78
Rot. Bonds6

About 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide

3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide (PubChem CID 2967332) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide
PubChem CID2967332
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide
SMILESN#CC(=Cc1cn(CCC(N)=O)c2ccccc12)Sc1nc2ccccc2s1
InChIInChI=1S/C21H16N4OS2/c22-12-15(27-21-24-17-6-2-4-8-19(17)28-21)11-14-13-25(10-9-20(23)26)18-7-3-1-5-16(14)18/h1-8,11,13H,9-10H2,(H2,23,26)
InChIKeyVHDQRTVIALOCDK-UHFFFAOYSA-N
XLogP4.78
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.78
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-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 4988699
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4254880
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 3647356
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 1266833
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 6183247
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6046239

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide?
The IUPAC name of 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide (CID 2967332) is 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide.
What is the SMILES notation for 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide?
The canonical SMILES for 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide is N#CC(=Cc1cn(CCC(N)=O)c2ccccc12)Sc1nc2ccccc2s1.
What is the InChIKey of 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide?
The InChIKey is VHDQRTVIALOCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c22-12-15(27-21-24-17-6-2-4-8-19(17)28-21)11-14-13-25(10-9-20(23)26)18-7-3-1-5-16(14)18/h1-8,11,13H,9-10H2,(H2,23,26).
What are the key properties of 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide?
3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide has a molecular weight of 404.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide is sourced from PubChem (CID 2967332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).