2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

C25H24IN3O3S — CID 126088647

IUPAC2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H24IN3O3S/c1-31-22-13-16(11-20(26)23(22)32-15-18-8-6-5-7-17(18)14-27)12-21-24(30)29(25(33)28-21)19-9-3-2-4-10-19/h5-8,11-13,19H,2-4,9-10,15H2,1H3,(H,28,33)/b21-12-
InChIKeyIUBUAOMPTNVLPB-MTJSOVHGSA-N
MW573.46 g/mol
LogP5.14
Rot. Bonds6

About 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126088647) has the molecular formula C25H24IN3O3S and a molecular weight of 573.46 g/mol. Its IUPAC name is 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126088647
Molecular FormulaC25H24IN3O3S
Molecular Weight573.46 g/mol
Exact Mass573.06
IUPAC Name2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H24IN3O3S/c1-31-22-13-16(11-20(26)23(22)32-15-18-8-6-5-7-17(18)14-27)12-21-24(30)29(25(33)28-21)19-9-3-2-4-10-19/h5-8,11-13,19H,2-4,9-10,15H2,1H3,(H,28,33)/b21-12-
InChIKeyIUBUAOMPTNVLPB-MTJSOVHGSA-N
XLogP5.14
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile
CID 126085115
(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126093598
2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 124539352
(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6014540
2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126086283
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 3617518
2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5122815
2-[[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6535033
2-[[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126239252
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126251179
2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 2721450

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 126088647) is 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is IUBUAOMPTNVLPB-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H24IN3O3S/c1-31-22-13-16(11-20(26)23(22)32-15-18-8-6-5-7-17(18)14-27)12-21-24(30)29(25(33)28-21)19-9-3-2-4-10-19/h5-8,11-13,19H,2-4,9-10,15H2,1H3,(H,28,33)/b21-12-.
What are the key properties of 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 573.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126088647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).