(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16N4O3S2 — CID 122713093

IUPAC(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)cc1
InChIInChI=1S/C19H16N4O3S2/c1-21(2)15-7-5-14(6-8-15)12-20-22-18(24)17(28-19(22)27)11-13-3-9-16(10-4-13)23(25)26/h3-12H,1-2H3/b17-11+,20-12+
InChIKeyGFQIGRUWPYRFEL-WYRLOYKNSA-N
MW412.50 g/mol
LogP3.90
Rot. Bonds5

About (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713093) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713093
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)cc1
InChIInChI=1S/C19H16N4O3S2/c1-21(2)15-7-5-14(6-8-15)12-20-22-18(24)17(28-19(22)27)11-13-3-9-16(10-4-13)23(25)26/h3-12H,1-2H3/b17-11+,20-12+
InChIKeyGFQIGRUWPYRFEL-WYRLOYKNSA-N
XLogP3.90
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.90
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)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713095
4-[(E)-[3-[(E)-(4-nitrophenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713204
3-[[4-(dimethylamino)phenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3293369
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120164
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713494
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753318
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713359
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3697862
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5E)-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713582
4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713598

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713093) is (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=N/N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)cc1.
What is the InChIKey of (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GFQIGRUWPYRFEL-WYRLOYKNSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-21(2)15-7-5-14(6-8-15)12-20-22-18(24)17(28-19(22)27)11-13-3-9-16(10-4-13)23(25)26/h3-12H,1-2H3/b17-11+,20-12+.
What are the key properties of (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 412.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).