methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

C19H22N2O3S — CID 126086671

IUPACmethyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1
InChIInChI=1S/C19H22N2O3S/c1-20-16(12-13-8-10-14(11-9-13)18(23)24-2)17(22)21(19(20)25)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3/b16-12-
InChIKeyMZJYJBKZQYHKPR-VBKFSLOCSA-N
MW358.46 g/mol
LogP3.21
Rot. Bonds3

About methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate

methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (PubChem CID 126086671) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
PubChem CID126086671
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1
InChIInChI=1S/C19H22N2O3S/c1-20-16(12-13-8-10-14(11-9-13)18(23)24-2)17(22)21(19(20)25)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3/b16-12-
InChIKeyMZJYJBKZQYHKPR-VBKFSLOCSA-N
XLogP3.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 18774071
3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5180282
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126089141
3-cyclohexyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5127514
(5Z)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843
(5Z)-3-cyclohexyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6377348
(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6167247
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3498341
(5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126091346
(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126086497
(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093930
3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4047467

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate (CID 126086671) is methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1.
What is the InChIKey of methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
The InChIKey is MZJYJBKZQYHKPR-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-20-16(12-13-8-10-14(11-9-13)18(23)24-2)17(22)21(19(20)25)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3/b16-12-.
What are the key properties of methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate?
methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate has a molecular weight of 358.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate is sourced from PubChem (CID 126086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).