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

C21H20N2O4S — CID 124654025

IUPAC4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-12-27-17-10-4-14(5-11-17)13-18-19(24)23(2)21(28-18)22-16-8-6-15(7-9-16)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)/b18-13+,22-21-
InChIKeySAMYIXYLWPPNPS-DLTWUOELSA-N
MW396.47 g/mol
LogP4.41
Rot. Bonds6

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

4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 124654025) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID124654025
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-12-27-17-10-4-14(5-11-17)13-18-19(24)23(2)21(28-18)22-16-8-6-15(7-9-16)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)/b18-13+,22-21-
InChIKeySAMYIXYLWPPNPS-DLTWUOELSA-N
XLogP4.41
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3376800
4-[[5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772148
4-[[5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764731
4-[[(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208666
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485551
ethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208771
4-[[(5E)-5-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126066560
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485813
2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485083
(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486785

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 124654025) is 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1.
What is the InChIKey of 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is SAMYIXYLWPPNPS-DLTWUOELSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-12-27-17-10-4-14(5-11-17)13-18-19(24)23(2)21(28-18)22-16-8-6-15(7-9-16)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)/b18-13+,22-21-.
What are the key properties of 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 124654025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).