4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C22H20N4OS2 — CID 122713598

IUPAC4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCCN(CC)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc(C#N)cc3)SC2=S)cc1
InChIInChI=1S/C22H20N4OS2/c1-3-25(4-2)19-11-9-18(10-12-19)15-24-26-21(27)20(29-22(26)28)13-16-5-7-17(14-23)8-6-16/h5-13,15H,3-4H2,1-2H3/b20-13+,24-15+
InChIKeyUMWVAMPDOKUQFX-GTKRQGQJSA-N
MW420.56 g/mol
LogP4.64
Rot. Bonds6

About 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 122713598) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
PubChem CID122713598
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCCN(CC)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc(C#N)cc3)SC2=S)cc1
InChIInChI=1S/C22H20N4OS2/c1-3-25(4-2)19-11-9-18(10-12-19)15-24-26-21(27)20(29-22(26)28)13-16-5-7-17(14-23)8-6-16/h5-13,15H,3-4H2,1-2H3/b20-13+,24-15+
InChIKeyUMWVAMPDOKUQFX-GTKRQGQJSA-N
XLogP4.64
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713204
(5E)-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713594
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713494
(5E)-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713582
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713442
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713095
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
5-[[4-(diethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906289
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 122713598) is 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is CCN(CC)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc(C#N)cc3)SC2=S)cc1.
What is the InChIKey of 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The InChIKey is UMWVAMPDOKUQFX-GTKRQGQJSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-3-25(4-2)19-11-9-18(10-12-19)15-24-26-21(27)20(29-22(26)28)13-16-5-7-17(14-23)8-6-16/h5-13,15H,3-4H2,1-2H3/b20-13+,24-15+.
What are the key properties of 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 420.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 122713598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).