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

C17H18N2O3S — CID 135901065

IUPACmethyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/C3CCCC3)NC2=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-22-16(21)12-8-6-11(7-9-12)10-14-15(20)19-17(23-14)18-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,18,19,20)/b14-10-
InChIKeyXIEBPMMEQSISEQ-UVTDQMKNSA-N
MW330.41 g/mol
LogP2.98
Rot. Bonds3

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

methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 135901065) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID135901065
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/C3CCCC3)NC2=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-22-16(21)12-8-6-11(7-9-12)10-14-15(20)19-17(23-14)18-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,18,19,20)/b14-10-
InChIKeyXIEBPMMEQSISEQ-UVTDQMKNSA-N
XLogP2.98
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.98
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)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135811297
(5Z)-2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135794870
2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135540671
N-[4-[(E)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 136857974
(5E)-2-cyclopentylimino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136759026
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
methyl 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 135901065) is methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/C3CCCC3)NC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is XIEBPMMEQSISEQ-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-22-16(21)12-8-6-11(7-9-12)10-14-15(20)19-17(23-14)18-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,18,19,20)/b14-10-.
What are the key properties of methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 330.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 135901065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).