(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C28H28N2O3S — CID 126093598

IUPAC(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H28N2O3S/c1-32-26-17-19(16-24-27(31)30(28(34)29-24)22-11-3-2-4-12-22)14-15-25(26)33-18-21-10-7-9-20-8-5-6-13-23(20)21/h5-10,13-17,22H,2-4,11-12,18H2,1H3,(H,29,34)/b24-16-
InChIKeyXUJMPZCWBALEBJ-JLPGSUDCSA-N
MW472.61 g/mol
LogP5.82
Rot. Bonds6

About (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126093598) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID126093598
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H28N2O3S/c1-32-26-17-19(16-24-27(31)30(28(34)29-24)22-11-3-2-4-12-22)14-15-25(26)33-18-21-10-7-9-20-8-5-6-13-23(20)21/h5-10,13-17,22H,2-4,11-12,18H2,1H3,(H,29,34)/b24-16-
InChIKeyXUJMPZCWBALEBJ-JLPGSUDCSA-N
XLogP5.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6014540
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547735
(5E)-3-cyclopropyl-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548733
(5Z)-3-cyclohexyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126096607
2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126088647
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717
(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548561
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114695
(5E)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 752115
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126093598) is (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XUJMPZCWBALEBJ-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-32-26-17-19(16-24-27(31)30(28(34)29-24)22-11-3-2-4-12-22)14-15-25(26)33-18-21-10-7-9-20-8-5-6-13-23(20)21/h5-10,13-17,22H,2-4,11-12,18H2,1H3,(H,29,34)/b24-16-.
What are the key properties of (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 472.61 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126093598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).