2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate

C17H11N2O3S- — CID 135718421

IUPAC2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1C(=O)[O-]
InChIInChI=1S/C17H12N2O3S/c20-15-14(10-11-6-4-5-9-13(11)16(21)22)23-17(19-15)18-12-7-2-1-3-8-12/h1-10H,(H,21,22)(H,18,19,20)/p-1/b14-10+
InChIKeyCYOFLNUOICVGOA-GXDHUFHOSA-M
MW323.35 g/mol
LogP1.94
Rot. Bonds3

About 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate

2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 135718421) has the molecular formula C17H11N2O3S- and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Name2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID135718421
Molecular FormulaC17H11N2O3S-
Molecular Weight323.35 g/mol
Exact Mass323.05
IUPAC Name2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1C(=O)[O-]
InChIInChI=1S/C17H12N2O3S/c20-15-14(10-11-6-4-5-9-13(11)16(21)22)23-17(19-15)18-12-7-2-1-3-8-12/h1-10H,(H,21,22)(H,18,19,20)/p-1/b14-10+
InChIKeyCYOFLNUOICVGOA-GXDHUFHOSA-M
XLogP1.94
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.94
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

2-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135935138
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
(5Z)-5-[(2-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135628665
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017
2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135594472
2-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135698846
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137088984
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642728
5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135482537

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 135718421) is 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate is O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is CYOFLNUOICVGOA-GXDHUFHOSA-M. The full InChI is InChI=1S/C17H12N2O3S/c20-15-14(10-11-6-4-5-9-13(11)16(21)22)23-17(19-15)18-12-7-2-1-3-8-12/h1-10H,(H,21,22)(H,18,19,20)/p-1/b14-10+.
What are the key properties of 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 323.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 135718421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).