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

C18H14N2O4S2 — CID 137166329

IUPAC(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3O)C2=O)ccc1O
InChIInChI=1S/C18H14N2O4S2/c1-24-15-8-11(6-7-14(15)22)9-16-17(23)20(18(25)26-16)19-10-12-4-2-3-5-13(12)21/h2-10,21-22H,1H3/b16-9+,19-10+
InChIKeyFQDQBEPLHMOXCV-JGAKURLYSA-N
MW386.45 g/mol
LogP3.34
Rot. Bonds4

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

(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 137166329) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID137166329
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3O)C2=O)ccc1O
InChIInChI=1S/C18H14N2O4S2/c1-24-15-8-11(6-7-14(15)22)9-16-17(23)20(18(25)26-16)19-10-12-4-2-3-5-13(12)21/h2-10,21-22H,1H3/b16-9+,19-10+
InChIKeyFQDQBEPLHMOXCV-JGAKURLYSA-N
XLogP3.34
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
(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-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120184
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135568099
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166284
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135601190
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136665102
3-(benzylideneamino)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3495094
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757705
2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid
CID 3296438
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1225145

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 137166329) is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3O)C2=O)ccc1O.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FQDQBEPLHMOXCV-JGAKURLYSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c1-24-15-8-11(6-7-14(15)22)9-16-17(23)20(18(25)26-16)19-10-12-4-2-3-5-13(12)21/h2-10,21-22H,1H3/b16-9+,19-10+.
What are the key properties of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 137166329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).