(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

C24H24BrN3O5S — CID 126087504

IUPAC(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H24BrN3O5S/c1-32-21-13-16(12-20-23(29)27(24(34)26-20)17-7-3-2-4-8-17)11-19(25)22(21)33-14-15-6-5-9-18(10-15)28(30)31/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,26,34)/b20-12-
InChIKeyJVPATCPEMSCILL-NDENLUEZSA-N
MW546.44 g/mol
LogP5.34
Rot. Bonds7

About (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126087504) has the molecular formula C24H24BrN3O5S and a molecular weight of 546.44 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126087504
Molecular FormulaC24H24BrN3O5S
Molecular Weight546.44 g/mol
Exact Mass545.06
IUPAC Name(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H24BrN3O5S/c1-32-21-13-16(12-20-23(29)27(24(34)26-20)17-7-3-2-4-8-17)11-19(25)22(21)33-14-15-6-5-9-18(10-15)28(30)31/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,26,34)/b20-12-
InChIKeyJVPATCPEMSCILL-NDENLUEZSA-N
XLogP5.34
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 55.34
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

(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126085251
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126084456
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126094213
(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198952
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126095037
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3498329
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 126095210

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (CID 126087504) is (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JVPATCPEMSCILL-NDENLUEZSA-N. The full InChI is InChI=1S/C24H24BrN3O5S/c1-32-21-13-16(12-20-23(29)27(24(34)26-20)17-7-3-2-4-8-17)11-19(25)22(21)33-14-15-6-5-9-18(10-15)28(30)31/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,26,34)/b20-12-.
What are the key properties of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 546.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126087504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).