4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H16N2O5S — CID 126062904

IUPAC4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1cc2c(cc1/C=C1/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C1=O)OCO2
InChIInChI=1S/C20H16N2O5S/c1-11-7-15-16(27-10-26-15)8-13(11)9-17-18(23)22(2)20(28-17)21-14-5-3-12(4-6-14)19(24)25/h3-9H,10H2,1-2H3,(H,24,25)/b17-9+,21-20-
InChIKeyRNMWGVYUZUGWSJ-SUZTUZHYSA-N
MW396.42 g/mol
LogP3.66
Rot. Bonds3

About 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126062904) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID126062904
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1cc2c(cc1/C=C1/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C1=O)OCO2
InChIInChI=1S/C20H16N2O5S/c1-11-7-15-16(27-10-26-15)8-13(11)9-17-18(23)22(2)20(28-17)21-14-5-3-12(4-6-14)19(24)25/h3-9H,10H2,1-2H3,(H,24,25)/b17-9+,21-20-
InChIKeyRNMWGVYUZUGWSJ-SUZTUZHYSA-N
XLogP3.66
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.66
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'}

Analyze 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 126058889
4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 123214655
4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27432989
4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227889
4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408682
4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207875
4-[[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126060734
4-[[5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765984
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate
CID 54680128
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861456
3-[[(5E)-5-(furan-2-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6023947
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126062904) is 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1cc2c(cc1/C=C1/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C1=O)OCO2.
What is the InChIKey of 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is RNMWGVYUZUGWSJ-SUZTUZHYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-11-7-15-16(27-10-26-15)8-13(11)9-17-18(23)22(2)20(28-17)21-14-5-3-12(4-6-14)19(24)25/h3-9H,10H2,1-2H3,(H,24,25)/b17-9+,21-20-.
What are the key properties of 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126062904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).