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

C16H10N3O3S- — CID 135765930

IUPAC2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESO=C1N/C(=N\c2ccccc2C(=O)[O-])S/C1=C\c1cccnc1
InChIInChI=1S/C16H11N3O3S/c20-14-13(8-10-4-3-7-17-9-10)23-16(19-14)18-12-6-2-1-5-11(12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)/p-1/b13-8-
InChIKeyFJEXTAXVKRZJSX-JYRVWZFOSA-M
MW324.34 g/mol
LogP1.34
Rot. Bonds3

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

2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135765930) has the molecular formula C16H10N3O3S- and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135765930
Molecular FormulaC16H10N3O3S-
Molecular Weight324.34 g/mol
Exact Mass324.04
IUPAC Name2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESO=C1N/C(=N\c2ccccc2C(=O)[O-])S/C1=C\c1cccnc1
InChIInChI=1S/C16H11N3O3S/c20-14-13(8-10-4-3-7-17-9-10)23-16(19-14)18-12-6-2-1-5-11(12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)/p-1/b13-8-
InChIKeyFJEXTAXVKRZJSX-JYRVWZFOSA-M
XLogP1.34
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-chlorophenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481279
2-naphthalen-1-ylimino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135523457
4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523499
2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765922
2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135594472
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135634696
2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765879
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834441
(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481588
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790
(5Z)-2-(4-ethoxyphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135844663
N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135440758

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135765930) is 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate is O=C1N/C(=N\c2ccccc2C(=O)[O-])S/C1=C\c1cccnc1.
What is the InChIKey of 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is FJEXTAXVKRZJSX-JYRVWZFOSA-M. The full InChI is InChI=1S/C16H11N3O3S/c20-14-13(8-10-4-3-7-17-9-10)23-16(19-14)18-12-6-2-1-5-11(12)15(21)22/h1-9H,(H,21,22)(H,18,19,20)/p-1/b13-8-.
What are the key properties of 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 324.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135765930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).