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

C19H16N2O5S2 — CID 137120184

IUPAC(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc(O)c(O)c3)C2=O)cc1OC
InChIInChI=1S/C19H16N2O5S2/c1-25-15-6-4-11(8-16(15)26-2)9-17-18(24)21(19(27)28-17)20-10-12-3-5-13(22)14(23)7-12/h3-10,22-23H,1-2H3/b17-9+,20-10+
InChIKeyWFTCOLHQGMALEQ-NOPJRILXSA-N
MW416.48 g/mol
LogP3.35
Rot. Bonds5

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

(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 137120184) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID137120184
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc(O)c(O)c3)C2=O)cc1OC
InChIInChI=1S/C19H16N2O5S2/c1-25-15-6-4-11(8-16(15)26-2)9-17-18(24)21(19(27)28-17)20-10-12-3-5-13(22)14(23)7-12/h3-10,22-23H,1-2H3/b17-9+,20-10+
InChIKeyWFTCOLHQGMALEQ-NOPJRILXSA-N
XLogP3.35
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120180
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166329
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135601190
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120169
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120164
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120178
3-(benzylideneamino)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3495094
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3101821
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713085

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 137120184) is (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc(O)c(O)c3)C2=O)cc1OC.
What is the InChIKey of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WFTCOLHQGMALEQ-NOPJRILXSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-25-15-6-4-11(8-16(15)26-2)9-17-18(24)21(19(27)28-17)20-10-12-3-5-13(22)14(23)7-12/h3-10,22-23H,1-2H3/b17-9+,20-10+.
What are the key properties of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 137120184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).