5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C28H22N2O2S — CID 140534377

IUPAC5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ccc(COc2cc3ccccc3cc2C=C2S/C(=N\c3ccccc3)NC2=O)cc1
InChIInChI=1S/C28H22N2O2S/c1-19-11-13-20(14-12-19)18-32-25-16-22-8-6-5-7-21(22)15-23(25)17-26-27(31)30-28(33-26)29-24-9-3-2-4-10-24/h2-17H,18H2,1H3,(H,29,30,31)
InChIKeyHATXFMCWXIMEBK-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.62
Rot. Bonds5

About 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 140534377) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID140534377
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC Name5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ccc(COc2cc3ccccc3cc2C=C2S/C(=N\c3ccccc3)NC2=O)cc1
InChIInChI=1S/C28H22N2O2S/c1-19-11-13-20(14-12-19)18-32-25-16-22-8-6-5-7-21(22)15-23(25)17-26-27(31)30-28(33-26)29-24-9-3-2-4-10-24/h2-17H,18H2,1H3,(H,29,30,31)
InChIKeyHATXFMCWXIMEBK-UHFFFAOYSA-N
XLogP6.62
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid
CID 174549927
2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122501
2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 140534414
2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614305
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137050811
(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
(5Z)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069633
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
(5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137079870

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 140534377) is 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1ccc(COc2cc3ccccc3cc2C=C2S/C(=N\c3ccccc3)NC2=O)cc1.
What is the InChIKey of 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is HATXFMCWXIMEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-19-11-13-20(14-12-19)18-32-25-16-22-8-6-5-7-21(22)15-23(25)17-26-27(31)30-28(33-26)29-24-9-3-2-4-10-24/h2-17H,18H2,1H3,(H,29,30,31).
What are the key properties of 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 450.56 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 140534377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).