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

C24H18N2O4S — CID 135494947

IUPAC4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2)SC1=Cc1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O4S/c27-22-21(31-24(26-22)25-19-7-2-1-3-8-19)14-18-6-4-5-9-20(18)30-15-16-10-12-17(13-11-16)23(28)29/h1-14H,15H2,(H,28,29)(H,25,26,27)
InChIKeyMFTJFSPFSZMXBO-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.86
Rot. Bonds6

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

4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 135494947) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID135494947
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2)SC1=Cc1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O4S/c27-22-21(31-24(26-22)25-19-7-2-1-3-8-19)14-18-6-4-5-9-20(18)30-15-16-10-12-17(13-11-16)23(28)29/h1-14H,15H2,(H,28,29)(H,25,26,27)
InChIKeyMFTJFSPFSZMXBO-UHFFFAOYSA-N
XLogP4.86
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.86
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-[(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
(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
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
4-[[2-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137079902
5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135473878
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064721
3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135545097
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 135494947) is 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1N/C(=N/c2ccccc2)SC1=Cc1ccccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is MFTJFSPFSZMXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c27-22-21(31-24(26-22)25-19-7-2-1-3-8-19)14-18-6-4-5-9-20(18)30-15-16-10-12-17(13-11-16)23(28)29/h1-14H,15H2,(H,28,29)(H,25,26,27).
What are the key properties of 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 430.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 135494947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).