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

C23H18N2O3S2 — CID 123214655

IUPAC4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccc(-c2csc(C=C3S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-3-5-15(6-4-14)17-11-19(29-13-17)12-20-21(26)25(2)23(30-20)24-18-9-7-16(8-10-18)22(27)28/h3-13H,1-2H3,(H,27,28)/b20-12?,24-23+
InChIKeyUEUJWCIIXOZYMI-KDPNONTRSA-N
MW434.54 g/mol
LogP5.66
Rot. Bonds4

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

4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 123214655) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID123214655
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Name4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccc(-c2csc(C=C3S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-3-5-15(6-4-14)17-11-19(29-13-17)12-20-21(26)25(2)23(30-20)24-18-9-7-16(8-10-18)22(27)28/h3-13H,1-2H3,(H,27,28)/b20-12?,24-23+
InChIKeyUEUJWCIIXOZYMI-KDPNONTRSA-N
XLogP5.66
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.66
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)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408682
[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium
CID 123523866
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
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate
CID 54680128
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027
4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207875
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
4-[[(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208666
(5E)-2-(4-fluorophenyl)imino-3-methyl-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485861
(5Z)-3-methyl-2-(4-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 88888408

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 123214655) is 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1ccc(-c2csc(C=C3S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2)cc1.
What is the InChIKey of 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is UEUJWCIIXOZYMI-KDPNONTRSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-14-3-5-15(6-4-14)17-11-19(29-13-17)12-20-21(26)25(2)23(30-20)24-18-9-7-16(8-10-18)22(27)28/h3-13H,1-2H3,(H,27,28)/b20-12?,24-23+.
What are the key properties of 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 123214655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).