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

C21H13N2O3S- — CID 135594472

IUPAC2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESO=C1N/C(=N\c2ccccc2C(=O)[O-])S/C1=C\c1cccc2ccccc12
InChIInChI=1S/C21H14N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-12H,(H,25,26)(H,22,23,24)/p-1/b18-12-
InChIKeyDWIRHJPQWHRMEG-PDGQHHTCSA-M
MW373.41 g/mol
LogP3.09
Rot. Bonds3

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

2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135594472) has the molecular formula C21H13N2O3S- and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135594472
Molecular FormulaC21H13N2O3S-
Molecular Weight373.41 g/mol
Exact Mass373.07
IUPAC Name2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESO=C1N/C(=N\c2ccccc2C(=O)[O-])S/C1=C\c1cccc2ccccc12
InChIInChI=1S/C21H14N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-12H,(H,25,26)(H,22,23,24)/p-1/b18-12-
InChIKeyDWIRHJPQWHRMEG-PDGQHHTCSA-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

(5Z)-2-naphthalen-1-ylimino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135563192
(5E)-2-(2,3-dichlorophenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135603025
2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135718421
2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765922
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765870
2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765879
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765930
5-[(4-hydroxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135486709
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 137162664
5-[(4-fluorophenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135523119
2-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135698846
methyl 2-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834802

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135594472) is 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is O=C1N/C(=N\c2ccccc2C(=O)[O-])S/C1=C\c1cccc2ccccc12.
What is the InChIKey of 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is DWIRHJPQWHRMEG-PDGQHHTCSA-M. The full InChI is InChI=1S/C21H14N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-12H,(H,25,26)(H,22,23,24)/p-1/b18-12-.
What are the key properties of 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]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 2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135594472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).