5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16N2O5S2 — CID 136665102

IUPAC5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=NN2C(=O)C(=Cc3cccc(OC)c3O)SC2=S)c1O
InChIInChI=1S/C19H16N2O5S2/c1-25-13-7-3-5-11(16(13)22)9-15-18(24)21(19(27)28-15)20-10-12-6-4-8-14(26-2)17(12)23/h3-10,22-23H,1-2H3
InChIKeyQEZCBSOCFYSLFY-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.35
Rot. Bonds5

About 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 136665102) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID136665102
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=NN2C(=O)C(=Cc3cccc(OC)c3O)SC2=S)c1O
InChIInChI=1S/C19H16N2O5S2/c1-25-13-7-3-5-11(16(13)22)9-15-18(24)21(19(27)28-15)20-10-12-6-4-8-14(26-2)17(12)23/h3-10,22-23H,1-2H3
InChIKeyQEZCBSOCFYSLFY-UHFFFAOYSA-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': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135568099
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166329
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894603
(5Z)-3-cyclohexyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357375
(2S)-2-[(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153071
6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
CID 122713166
2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid
CID 3296438
6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
CID 122713170
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1363308

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 136665102) is 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(C=NN2C(=O)C(=Cc3cccc(OC)c3O)SC2=S)c1O.
What is the InChIKey of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QEZCBSOCFYSLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-25-13-7-3-5-11(16(13)22)9-15-18(24)21(19(27)28-15)20-10-12-6-4-8-14(26-2)17(12)23/h3-10,22-23H,1-2H3.
What are the key properties of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-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 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 136665102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).