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

C26H20N2O6S — CID 172511059

IUPAC4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(C=C2S/C(=N\c3ccc(C(=O)O)cc3)N(C(=O)c3ccccc3)C2=O)cc(OC)c1
InChIInChI=1S/C26H20N2O6S/c1-33-20-12-16(13-21(15-20)34-2)14-22-24(30)28(23(29)17-6-4-3-5-7-17)26(35-22)27-19-10-8-18(9-11-19)25(31)32/h3-15H,1-2H3,(H,31,32)/b22-14?,27-26-
InChIKeySSCHCRGPHSXXCT-FTLOEKDTSA-N
MW488.52 g/mol
LogP4.85
Rot. Bonds6

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

4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 172511059) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID172511059
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(C=C2S/C(=N\c3ccc(C(=O)O)cc3)N(C(=O)c3ccccc3)C2=O)cc(OC)c1
InChIInChI=1S/C26H20N2O6S/c1-33-20-12-16(13-21(15-20)34-2)14-22-24(30)28(23(29)17-6-4-3-5-7-17)26(35-22)27-19-10-8-18(9-11-19)25(31)32/h3-15H,1-2H3,(H,31,32)/b22-14?,27-26-
InChIKeySSCHCRGPHSXXCT-FTLOEKDTSA-N
XLogP4.85
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 172511061
3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 171132370
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
4-[[2-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 73372402
N-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]benzamide
CID 18528390
4-[[(5E)-3-methyl-5-[[3-(2-methylpropoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067137
3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846389
4-[[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766109
4-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772149
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 50857955

Frequently Asked Questions

What is the IUPAC name of 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 172511059) is 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(C=C2S/C(=N\c3ccc(C(=O)O)cc3)N(C(=O)c3ccccc3)C2=O)cc(OC)c1.
What is the InChIKey of 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is SSCHCRGPHSXXCT-FTLOEKDTSA-N. The full InChI is InChI=1S/C26H20N2O6S/c1-33-20-12-16(13-21(15-20)34-2)14-22-24(30)28(23(29)17-6-4-3-5-7-17)26(35-22)27-19-10-8-18(9-11-19)25(31)32/h3-15H,1-2H3,(H,31,32)/b22-14?,27-26-.
What are the key properties of 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 488.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 172511059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).