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

C20H16N2O5S2 — CID 122713166

IUPAC6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccccc3)SC2=S)c(C(=O)O)c1OC
InChIInChI=1S/C20H16N2O5S2/c1-26-14-9-8-13(16(19(24)25)17(14)27-2)11-21-22-18(23)15(29-20(22)28)10-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,25)/b15-10+,21-11+
InChIKeyMADIKTJQHYKBOV-AOTDNBOZSA-N
MW428.49 g/mol
LogP3.64
Rot. Bonds6

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

6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid (PubChem CID 122713166) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
PubChem CID122713166
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccccc3)SC2=S)c(C(=O)O)c1OC
InChIInChI=1S/C20H16N2O5S2/c1-26-14-9-8-13(16(19(24)25)17(14)27-2)11-21-22-18(23)15(29-20(22)28)10-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,25)/b15-10+,21-11+
InChIKeyMADIKTJQHYKBOV-AOTDNBOZSA-N
XLogP3.64
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid
CID 122713170
2,3-dimethoxy-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 122714052
3-(benzylideneamino)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3495094
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
2-[2-[[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]phenoxy]acetic acid
CID 3296438
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136665102
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713085
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894603
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid (CID 122713166) is 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=N/N2C(=O)/C(=C\c3ccccc3)SC2=S)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
The InChIKey is MADIKTJQHYKBOV-AOTDNBOZSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-26-14-9-8-13(16(19(24)25)17(14)27-2)11-21-22-18(23)15(29-20(22)28)10-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,25)/b15-10+,21-11+.
What are the key properties of 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]iminomethyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 122713166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).