6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid

C20H16N2O7S2 — CID 122713170

IUPAC6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(O)cc3O)SC2=S)c(C(=O)O)c1OC
InChIInChI=1S/C20H16N2O7S2/c1-28-14-6-4-11(16(19(26)27)17(14)29-2)9-21-22-18(25)15(31-20(22)30)7-10-3-5-12(23)8-13(10)24/h3-9,23-24H,1-2H3,(H,26,27)/b15-7+,21-9+
InChIKeyGREYFFBMQNBZCP-DGHKFVSSSA-N
MW460.49 g/mol
LogP3.05
Rot. Bonds6

About 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid

6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid (PubChem CID 122713170) has the molecular formula C20H16N2O7S2 and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
PubChem CID122713170
Molecular FormulaC20H16N2O7S2
Molecular Weight460.49 g/mol
Exact Mass460.04
IUPAC Name6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(O)cc3O)SC2=S)c(C(=O)O)c1OC
InChIInChI=1S/C20H16N2O7S2/c1-28-14-6-4-11(16(19(26)27)17(14)29-2)9-21-22-18(25)15(31-20(22)30)7-10-3-5-12(23)8-13(10)24/h3-9,23-24H,1-2H3,(H,26,27)/b15-7+,21-9+
InChIKeyGREYFFBMQNBZCP-DGHKFVSSSA-N
XLogP3.05
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
CID 122713154
6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
CID 122713166
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713381
6-[(E)-[3-(ethylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 122712814
2,3-dimethoxy-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 122714052
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894603
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136665102
6-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 27410892
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166326
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135822299
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135568099
6-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 27410847

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid (CID 122713170) is 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(O)cc3O)SC2=S)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The InChIKey is GREYFFBMQNBZCP-DGHKFVSSSA-N. The full InChI is InChI=1S/C20H16N2O7S2/c1-28-14-6-4-11(16(19(26)27)17(14)29-2)9-21-22-18(25)15(31-20(22)30)7-10-3-5-12(23)8-13(10)24/h3-9,23-24H,1-2H3,(H,26,27)/b15-7+,21-9+.
What are the key properties of 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 122713170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).