3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H20N2O5S — CID 18846300

IUPAC3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N2O5S/c1-4-23-19(24)18(11-13-8-9-16(27-2)17(10-13)28-3)29-21(23)22-15-7-5-6-14(12-15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-11-,22-21+
InChIKeyLJOOPVVZSJRTBO-CXSMVCKMSA-N
MW412.47 g/mol
LogP4.03
Rot. Bonds6

About 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846300) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846300
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C21H20N2O5S/c1-4-23-19(24)18(11-13-8-9-16(27-2)17(10-13)28-3)29-21(23)22-15-7-5-6-14(12-15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-11-,22-21+
InChIKeyLJOOPVVZSJRTBO-CXSMVCKMSA-N
XLogP4.03
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-{[(2E,5Z)-5-(2-chloro-4,5-dimethoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1845776
3-({3-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1587117
3-[(Z)-[(5z)-5-[[2-(2-Hydroxy-2-Oxoethyloxy)phenyl]methylidene]-3-Methyl-4-Oxidanylidene-1,3-Thiazolidin-2-Ylidene]amino]benzoic Acid
CID 5766626
Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
4-((5-(3-Ethoxy-4-hydroxybenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 1231102
3-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 5733585
methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-{[4-(ethoxycarbonyl)phenyl]imino}-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518388
3-{[(2E,5Z)-5-(4-hydroxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1854503
(E)-4-((3-allyl-5-(4-ethoxybenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2875654
3-{[(2E,5Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766622
3-{[(2E,5Z)-3-methyl-4-oxo-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766625
3-{[(2E,5Z)-5-(3,4-dimethoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766628

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846300) is 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is LJOOPVVZSJRTBO-CXSMVCKMSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-23-19(24)18(11-13-8-9-16(27-2)17(10-13)28-3)29-21(23)22-15-7-5-6-14(12-15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-11-,22-21+.
What are the key properties of 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 412.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).