(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C23H21Br2FN2O2S — CID 126095037

IUPAC(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C23H21Br2FN2O2S/c24-18-10-15(11-19(25)21(18)30-13-14-5-4-6-16(26)9-14)12-20-22(29)28(23(31)27-20)17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8,13H2,(H,27,31)/b20-12-
InChIKeyGLJUGPAHEJSRET-NDENLUEZSA-N
MW568.31 g/mol
LogP6.32
Rot. Bonds5

About (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126095037) has the molecular formula C23H21Br2FN2O2S and a molecular weight of 568.31 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID126095037
Molecular FormulaC23H21Br2FN2O2S
Molecular Weight568.31 g/mol
Exact Mass565.97
IUPAC Name(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C23H21Br2FN2O2S/c24-18-10-15(11-19(25)21(18)30-13-14-5-4-6-16(26)9-14)12-20-22(29)28(23(31)27-20)17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8,13H2,(H,27,31)/b20-12-
InChIKeyGLJUGPAHEJSRET-NDENLUEZSA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.31
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126085251
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6522087
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126094213
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126087504
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126084456
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
(5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870992
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 124540993
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 90643012

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126095037) is (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GLJUGPAHEJSRET-NDENLUEZSA-N. The full InChI is InChI=1S/C23H21Br2FN2O2S/c24-18-10-15(11-19(25)21(18)30-13-14-5-4-6-16(26)9-14)12-20-22(29)28(23(31)27-20)17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8,13H2,(H,27,31)/b20-12-.
What are the key properties of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 568.31 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126095037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).