2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile

C19H11N3S — CID 71374813

IUPAC2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(C=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H11N3S/c20-12-16(13-21)11-15-7-5-14(6-8-15)9-10-19-22-17-3-1-2-4-18(17)23-19/h1-11H
InChIKeyNKGBDWZYVUVLFP-UHFFFAOYSA-N
MW313.39 g/mol
LogP4.90
Rot. Bonds3

About 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile

2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile (PubChem CID 71374813) has the molecular formula C19H11N3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
PubChem CID71374813
Molecular FormulaC19H11N3S
Molecular Weight313.39 g/mol
Exact Mass313.07
IUPAC Name2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(C=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H11N3S/c20-12-16(13-21)11-15-7-5-14(6-8-15)9-10-19-22-17-3-1-2-4-18(17)23-19/h1-11H
InChIKeyNKGBDWZYVUVLFP-UHFFFAOYSA-N
XLogP4.90
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]methylidene]propanedinitrile
CID 163947507
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole
CID 71665743
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide
CID 101031705
2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 15738670
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013
2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1,3-benzothiazole
CID 11790904

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile (CID 71374813) is 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(C=Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is NKGBDWZYVUVLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c20-12-16(13-21)11-15-7-5-14(6-8-15)9-10-19-22-17-3-1-2-4-18(17)23-19/h1-11H.
What are the key properties of 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile?
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 313.39 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 71374813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).