(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C24H25N3O5S — CID 19547717

IUPAC(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O5S/c1-31-22-12-7-16(13-17(22)15-32-20-10-8-19(9-11-20)27(29)30)14-21-23(28)26(24(33)25-21)18-5-3-2-4-6-18/h7-14,18H,2-6,15H2,1H3,(H,25,33)/b21-14+
InChIKeyLYIRWQVZASQDQD-KGENOOAVSA-N
MW467.55 g/mol
LogP4.57
Rot. Bonds7

About (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547717) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19547717
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O5S/c1-31-22-12-7-16(13-17(22)15-32-20-10-8-19(9-11-20)27(29)30)14-21-23(28)26(24(33)25-21)18-5-3-2-4-6-18/h7-14,18H,2-6,15H2,1H3,(H,25,33)/b21-14+
InChIKeyLYIRWQVZASQDQD-KGENOOAVSA-N
XLogP4.57
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 19548719
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(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-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548561
(5E)-3-cyclopropyl-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548733
(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6014540
(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126093598
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126087504
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547717) is (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LYIRWQVZASQDQD-KGENOOAVSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-31-22-12-7-16(13-17(22)15-32-20-10-8-19(9-11-20)27(29)30)14-21-23(28)26(24(33)25-21)18-5-3-2-4-6-18/h7-14,18H,2-6,15H2,1H3,(H,25,33)/b21-14+.
What are the key properties of (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 467.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).