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

C18H10N4O3S2 — CID 122713204

IUPAC4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C18H10N4O3S2/c19-10-13-3-1-12(2-4-13)9-16-17(23)21(18(26)27-16)20-11-14-5-7-15(8-6-14)22(24)25/h1-9,11H/b16-9+,20-11+
InChIKeyXPKRTQWKKGOLQT-LGPVBGOKSA-N
MW394.44 g/mol
LogP3.70
Rot. Bonds4

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

4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 122713204) has the molecular formula C18H10N4O3S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
PubChem CID122713204
Molecular FormulaC18H10N4O3S2
Molecular Weight394.44 g/mol
Exact Mass394.02
IUPAC Name4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C18H10N4O3S2/c19-10-13-3-1-12(2-4-13)9-16-17(23)21(18(26)27-16)20-11-14-5-7-15(8-6-14)22(24)25/h1-9,11H/b16-9+,20-11+
InChIKeyXPKRTQWKKGOLQT-LGPVBGOKSA-N
XLogP3.70
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120164
4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713598
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713359
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5E)-5-benzylidene-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120217
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713494
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6512745
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713490
(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-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 122713204) is 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The InChIKey is XPKRTQWKKGOLQT-LGPVBGOKSA-N. The full InChI is InChI=1S/C18H10N4O3S2/c19-10-13-3-1-12(2-4-13)9-16-17(23)21(18(26)27-16)20-11-14-5-7-15(8-6-14)22(24)25/h1-9,11H/b16-9+,20-11+.
What are the key properties of 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 394.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 122713204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).