(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15FN2O3S2 — CID 122713438

IUPAC(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(OC)c1
InChIInChI=1S/C19H15FN2O3S2/c1-24-15-8-5-13(16(10-15)25-2)11-21-22-18(23)17(27-19(22)26)9-12-3-6-14(20)7-4-12/h3-11H,1-2H3/b17-9+,21-11+
InChIKeyPJBOHIMIHJNMBF-VTMPDEIZSA-N
MW402.47 g/mol
LogP4.08
Rot. Bonds5

About (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713438) has the molecular formula C19H15FN2O3S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713438
Molecular FormulaC19H15FN2O3S2
Molecular Weight402.47 g/mol
Exact Mass402.05
IUPAC Name(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(OC)c1
InChIInChI=1S/C19H15FN2O3S2/c1-24-15-8-5-13(16(10-15)25-2)11-21-22-18(23)17(27-19(22)26)9-12-3-6-14(20)7-4-12/h3-11H,1-2H3/b17-9+,21-11+
InChIKeyPJBOHIMIHJNMBF-VTMPDEIZSA-N
XLogP4.08
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.08
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

3-[(2-Hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276646
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172451219
(Z)-5-(4-methoxybenzylidene)-3-((E)-(4-methoxybenzylidene)amino)-2-thioxothiazolidin-4-one
CID 6862954
(e)-3-((2-Fluoro-4-methoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320518
3-{[(E)-(2,4-dimethoxyphenyl)methylidene]amino}-2-thioxo-1,3-thiazolidin-4-one
CID 9643611
5-(4-Methoxybenzylidene)-3-(4-methoxybenzylideneamino) thiazolidine-2,4-dione
CID 155293002
5-((e)-2-Methoxybenzylidene)-3-(((e)-2-methoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320580
5-[[4-(Difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4557056
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6508159
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6899458
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6899459
(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713439

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713438) is (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(OC)c1.
What is the InChIKey of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PJBOHIMIHJNMBF-VTMPDEIZSA-N. The full InChI is InChI=1S/C19H15FN2O3S2/c1-24-15-8-5-13(16(10-15)25-2)11-21-22-18(23)17(27-19(22)26)9-12-3-6-14(20)7-4-12/h3-11H,1-2H3/b17-9+,21-11+.
What are the key properties of (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).