3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile

C19H18N4OS — CID 87377774

IUPAC3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile
SMILESCCNc1c(C#N)cccc1/N=C1/SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H18N4OS/c1-2-21-18-15(11-20)9-6-10-16(18)22-19-23(17(24)13-25-19)12-14-7-4-3-5-8-14/h3-10,21H,2,12-13H2,1H3/b22-19+
InChIKeyLGYLLXBWYXROKT-ZBJSNUHESA-N
MW350.45 g/mol
LogP3.75
Rot. Bonds5

About 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile

3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile (PubChem CID 87377774) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile.

Molecular Properties

Compound Name3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile
PubChem CID87377774
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile
SMILESCCNc1c(C#N)cccc1/N=C1/SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H18N4OS/c1-2-21-18-15(11-20)9-6-10-16(18)22-19-23(17(24)13-25-19)12-14-7-4-3-5-8-14/h3-10,21H,2,12-13H2,1H3/b22-19+
InChIKeyLGYLLXBWYXROKT-ZBJSNUHESA-N
XLogP3.75
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile?
The IUPAC name of 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile (CID 87377774) is 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile.
What is the SMILES notation for 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile?
The canonical SMILES for 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile is CCNc1c(C#N)cccc1/N=C1/SCC(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile?
The InChIKey is LGYLLXBWYXROKT-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-21-18-15(11-20)9-6-10-16(18)22-19-23(17(24)13-25-19)12-14-7-4-3-5-8-14/h3-10,21H,2,12-13H2,1H3/b22-19+.
What are the key properties of 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile?
3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile has a molecular weight of 350.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(ethylamino)benzonitrile is sourced from PubChem (CID 87377774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).