4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

C21H13N2O3S- — CID 135766173

IUPAC4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N\c2ccc3ccccc3c2)S/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C21H14N2O3S/c24-19-18(11-13-5-7-15(8-6-13)20(25)26)27-21(23-19)22-17-10-9-14-3-1-2-4-16(14)12-17/h1-12H,(H,25,26)(H,22,23,24)/p-1/b18-11-
InChIKeyVCUADTZLZVIBJJ-WQRHYEAKSA-M
MW373.41 g/mol
LogP3.09
Rot. Bonds3

About 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 135766173) has the molecular formula C21H13N2O3S- and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID135766173
Molecular FormulaC21H13N2O3S-
Molecular Weight373.41 g/mol
Exact Mass373.07
IUPAC Name4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N\c2ccc3ccccc3c2)S/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C21H14N2O3S/c24-19-18(11-13-5-7-15(8-6-13)20(25)26)27-21(23-19)22-17-10-9-14-3-1-2-4-16(14)12-17/h1-12H,(H,25,26)(H,22,23,24)/p-1/b18-11-
InChIKeyVCUADTZLZVIBJJ-WQRHYEAKSA-M
XLogP3.09
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.09
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-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
(5Z)-5-[(4-fluorophenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135602947
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135766073
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766166
5-[(3,4-dimethoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486811
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135563156
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135523259
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486856
5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135523001
4-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135593739

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 135766173) is 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is O=C1N/C(=N\c2ccc3ccccc3c2)S/C1=C\c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is VCUADTZLZVIBJJ-WQRHYEAKSA-M. The full InChI is InChI=1S/C21H14N2O3S/c24-19-18(11-13-5-7-15(8-6-13)20(25)26)27-21(23-19)22-17-10-9-14-3-1-2-4-16(14)12-17/h1-12H,(H,25,26)(H,22,23,24)/p-1/b18-11-.
What are the key properties of 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 373.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 135766173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).