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

C17H17N2O3S- — CID 135811297

IUPAC4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N\C2CCCCC2)S/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,22)(H,18,19,20)/p-1/b14-10-
InChIKeyUGRQQQOUUPOAHQ-UVTDQMKNSA-M
MW329.40 g/mol
LogP1.94
Rot. Bonds3

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

4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 135811297) has the molecular formula C17H17N2O3S- and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID135811297
Molecular FormulaC17H17N2O3S-
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESO=C1N/C(=N\C2CCCCC2)S/C1=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H18N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,22)(H,18,19,20)/p-1/b14-10-
InChIKeyUGRQQQOUUPOAHQ-UVTDQMKNSA-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 ≤ 500329.40
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

methyl 4-[(Z)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135901065
N-[4-[(E)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 136857974
2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135540671
(5Z)-2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135794870
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
(5E)-2-cyclopentylimino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136759026
(5E)-2-cyclopentylimino-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136676797
(5Z)-2-cyclopentylimino-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135922813
4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135766173
(5Z)-2-cyclohexylimino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135490221
2-cyclopentylimino-5-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135521007

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 135811297) is 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is O=C1N/C(=N\C2CCCCC2)S/C1=C\c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is UGRQQQOUUPOAHQ-UVTDQMKNSA-M. The full InChI is InChI=1S/C17H18N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,22)(H,18,19,20)/p-1/b14-10-.
What are the key properties of 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 329.40 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 4-[(Z)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 135811297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).