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

C19H16N2O3S2 — CID 137120169

IUPAC(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C19H16N2O3S2/c1-2-12-3-5-13(6-4-12)10-17-18(24)21(19(25)26-17)20-11-14-7-8-15(22)16(23)9-14/h3-11,22-23H,2H2,1H3/b17-10+,20-11+
InChIKeyQMAGNHIHARXRLK-ZQYNSYCHSA-N
MW384.48 g/mol
LogP3.90
Rot. Bonds4

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

(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 137120169) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID137120169
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C19H16N2O3S2/c1-2-12-3-5-13(6-4-12)10-17-18(24)21(19(25)26-17)20-11-14-7-8-15(22)16(23)9-14/h3-11,22-23H,2H2,1H3/b17-10+,20-11+
InChIKeyQMAGNHIHARXRLK-ZQYNSYCHSA-N
XLogP3.90
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-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-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120180
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120184
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-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120178
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713681
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367
5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3548118
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 137120169) is (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(/C=C2/SC(=S)N(/N=C/c3ccc(O)c(O)c3)C2=O)cc1.
What is the InChIKey of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QMAGNHIHARXRLK-ZQYNSYCHSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c1-2-12-3-5-13(6-4-12)10-17-18(24)21(19(25)26-17)20-11-14-7-8-15(22)16(23)9-14/h3-11,22-23H,2H2,1H3/b17-10+,20-11+.
What are the key properties of (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 384.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 137120169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).