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

C25H20N2O4S — CID 135641422

IUPAC4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1
InChIInChI=1S/C25H20N2O4S/c1-16-6-12-20(13-7-16)26-25-27-23(28)22(32-25)14-19-4-2-3-5-21(19)31-15-17-8-10-18(11-9-17)24(29)30/h2-14H,15H2,1H3,(H,29,30)(H,26,27,28)/b22-14-
InChIKeyDOBMHMOFJDFBJO-HMAPJEAMSA-N
MW444.51 g/mol
LogP5.16
Rot. Bonds6

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

4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 135641422) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID135641422
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1
InChIInChI=1S/C25H20N2O4S/c1-16-6-12-20(13-7-16)26-25-27-23(28)22(32-25)14-19-4-2-3-5-21(19)31-15-17-8-10-18(11-9-17)24(29)30/h2-14H,15H2,1H3,(H,29,30)(H,26,27,28)/b22-14-
InChIKeyDOBMHMOFJDFBJO-HMAPJEAMSA-N
XLogP5.16
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.16
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'}

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

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Related Compounds

4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137173567
4-[[2-methoxy-6-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 137131406
4-[[2-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137079902
5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 140534377
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178
4-[[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137073633
sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122584
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064721
ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
[2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
CID 137069514

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 135641422) is 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1.
What is the InChIKey of 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is DOBMHMOFJDFBJO-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-16-6-12-20(13-7-16)26-25-27-23(28)22(32-25)14-19-4-2-3-5-21(19)31-15-17-8-10-18(11-9-17)24(29)30/h2-14H,15H2,1H3,(H,29,30)(H,26,27,28)/b22-14-.
What are the key properties of 4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 444.51 g/mol, XLogP of 5.16, 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-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 135641422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).