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

C20H16N2O6S2 — CID 122713154

IUPAC6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(O)cc3)SC2=S)c(C(=O)O)c1OC
InChIInChI=1S/C20H16N2O6S2/c1-27-14-8-5-12(16(19(25)26)17(14)28-2)10-21-22-18(24)15(30-20(22)29)9-11-3-6-13(23)7-4-11/h3-10,23H,1-2H3,(H,25,26)/b15-9+,21-10+
InChIKeyLAGNMBQPEOXRDP-HOOXIVPBSA-N
MW444.49 g/mol
LogP3.34
Rot. Bonds6

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

6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid (PubChem CID 122713154) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
PubChem CID122713154
Molecular FormulaC20H16N2O6S2
Molecular Weight444.49 g/mol
Exact Mass444.04
IUPAC Name6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(O)cc3)SC2=S)c(C(=O)O)c1OC
InChIInChI=1S/C20H16N2O6S2/c1-27-14-8-5-12(16(19(25)26)17(14)28-2)10-21-22-18(24)15(30-20(22)29)9-11-3-6-13(23)7-4-11/h3-10,23H,1-2H3,(H,25,26)/b15-9+,21-10+
InChIKeyLAGNMBQPEOXRDP-HOOXIVPBSA-N
XLogP3.34
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
CID 122713166
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
2,3-dimethoxy-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 122714052
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
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)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166329
6-[(E)-[3-(ethylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 122712814
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120184
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136665102

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid (CID 122713154) is 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)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)cc3)SC2=S)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The InChIKey is LAGNMBQPEOXRDP-HOOXIVPBSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c1-27-14-8-5-12(16(19(25)26)17(14)28-2)10-21-22-18(24)15(30-20(22)29)9-11-3-6-13(23)7-4-11/h3-10,23H,1-2H3,(H,25,26)/b15-9+,21-10+.
What are the key properties of 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 122713154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).