2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C22H14N2O2S — CID 126156427

IUPAC2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O
InChIInChI=1S/C22H14N2O2S/c23-13-17-7-1-2-8-18(17)14-24-21(25)20(27-22(24)26)12-16-10-5-9-15-6-3-4-11-19(15)16/h1-12H,14H2/b20-12+
InChIKeyALVFTEFBTSOWTM-UDWIEESQSA-N
MW370.43 g/mol
LogP4.95
Rot. Bonds3

About 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126156427) has the molecular formula C22H14N2O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID126156427
Molecular FormulaC22H14N2O2S
Molecular Weight370.43 g/mol
Exact Mass370.08
IUPAC Name2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O
InChIInChI=1S/C22H14N2O2S/c23-13-17-7-1-2-8-18(17)14-24-21(25)20(27-22(24)26)12-16-10-5-9-15-6-3-4-11-19(15)16/h1-12H,14H2/b20-12+
InChIKeyALVFTEFBTSOWTM-UDWIEESQSA-N
XLogP4.95
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126164601
2-[[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126180518
2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126351271
2-[[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126177721
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469
2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126163786
2-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126174706
2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 5227121
2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179632
2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178813
2-[[(5E)-5-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179647
2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126178780

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126156427) is 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O.
What is the InChIKey of 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is ALVFTEFBTSOWTM-UDWIEESQSA-N. The full InChI is InChI=1S/C22H14N2O2S/c23-13-17-7-1-2-8-18(17)14-24-21(25)20(27-22(24)26)12-16-10-5-9-15-6-3-4-11-19(15)16/h1-12H,14H2/b20-12+.
What are the key properties of 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 370.43 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126156427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).