2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile

C19H15N3S — CID 10805459

IUPAC2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile
SMILESN#C/C(=C1/SCCN1Cc1ccccc1)c1ccccc1C#N
InChIInChI=1S/C19H15N3S/c20-12-16-8-4-5-9-17(16)18(13-21)19-22(10-11-23-19)14-15-6-2-1-3-7-15/h1-9H,10-11,14H2/b19-18-
InChIKeyHYXARFNUAURMQW-HNENSFHCSA-N
MW317.42 g/mol
LogP4.00
Rot. Bonds3

About 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile

2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile (PubChem CID 10805459) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile
PubChem CID10805459
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile
SMILESN#C/C(=C1/SCCN1Cc1ccccc1)c1ccccc1C#N
InChIInChI=1S/C19H15N3S/c20-12-16-8-4-5-9-17(16)18(13-21)19-22(10-11-23-19)14-15-6-2-1-3-7-15/h1-9H,10-11,14H2/b19-18-
InChIKeyHYXARFNUAURMQW-HNENSFHCSA-N
XLogP4.00
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 15317204
(3-benzyl-1,3-thiazolidin-2-ylidene)cyanamide
CID 14306192
ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate
CID 10548064
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
3-benzyl-1,3-thiazolidin-2-imine
CID 15163853
2-(2-cyanophenyl)but-2-enedinitrile
CID 54129763
2-[3-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724674
[3-[(3-hydroxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 14306196
2-cyanobenzoyl bromide
CID 154315508
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile
CID 575733
2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24725297

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile?
The IUPAC name of 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile (CID 10805459) is 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile.
What is the SMILES notation for 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile?
The canonical SMILES for 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile is N#C/C(=C1/SCCN1Cc1ccccc1)c1ccccc1C#N.
What is the InChIKey of 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile?
The InChIKey is HYXARFNUAURMQW-HNENSFHCSA-N. The full InChI is InChI=1S/C19H15N3S/c20-12-16-8-4-5-9-17(16)18(13-21)19-22(10-11-23-19)14-15-6-2-1-3-7-15/h1-9H,10-11,14H2/b19-18-.
What are the key properties of 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile?
2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile has a molecular weight of 317.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile is sourced from PubChem (CID 10805459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).