4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H22N2O4S — CID 137173567

IUPAC4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)c1
InChIInChI=1S/C26H22N2O4S/c1-16-11-17(2)13-21(12-16)27-26-28-24(29)23(33-26)14-20-5-3-4-6-22(20)32-15-18-7-9-19(10-8-18)25(30)31/h3-14H,15H2,1-2H3,(H,30,31)(H,27,28,29)/b23-14-
InChIKeyKLIVYSLSOYXFJD-UCQKPKSFSA-N
MW458.54 g/mol
LogP5.47
Rot. Bonds6

About 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 137173567) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID137173567
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)c1
InChIInChI=1S/C26H22N2O4S/c1-16-11-17(2)13-21(12-16)27-26-28-24(29)23(33-26)14-20-5-3-4-6-22(20)32-15-18-7-9-19(10-8-18)25(30)31/h3-14H,15H2,1-2H3,(H,30,31)(H,27,28,29)/b23-14-
InChIKeyKLIVYSLSOYXFJD-UCQKPKSFSA-N
XLogP5.47
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
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-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135641422
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
4-[[2-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137079902
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064721
4-[[2-methoxy-6-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 137131406
4-[[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137073633
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 140534377
3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135545097
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733
5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135473878

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 137173567) is 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)c1.
What is the InChIKey of 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is KLIVYSLSOYXFJD-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-16-11-17(2)13-21(12-16)27-26-28-24(29)23(33-26)14-20-5-3-4-6-22(20)32-15-18-7-9-19(10-8-18)25(30)31/h3-14H,15H2,1-2H3,(H,30,31)(H,27,28,29)/b23-14-.
What are the key properties of 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 137173567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).