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

C21H20BrN3O5S — CID 126095507

IUPAC(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)NC1=S
InChIInChI=1S/C21H20BrN3O5S/c1-3-7-24-20(26)17(23-21(24)31)10-14-9-16(22)19(18(11-14)29-2)30-12-13-5-4-6-15(8-13)25(27)28/h4-6,8-11H,3,7,12H2,1-2H3,(H,23,31)/b17-10-
InChIKeyLYRCJDHYTWTELC-YVLHZVERSA-N
MW506.38 g/mol
LogP4.41
Rot. Bonds8

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

(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126095507) has the molecular formula C21H20BrN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126095507
Molecular FormulaC21H20BrN3O5S
Molecular Weight506.38 g/mol
Exact Mass505.03
IUPAC Name(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)NC1=S
InChIInChI=1S/C21H20BrN3O5S/c1-3-7-24-20(26)17(23-21(24)31)10-14-9-16(22)19(18(11-14)29-2)30-12-13-5-4-6-15(8-13)25(27)28/h4-6,8-11H,3,7,12H2,1-2H3,(H,23,31)/b17-10-
InChIKeyLYRCJDHYTWTELC-YVLHZVERSA-N
XLogP4.41
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'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-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198952
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126087504
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335
(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244712
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5214877
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1285391
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126088517
5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1286173
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126061092
2-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126133931
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6295524
(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235263

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 126095507) is (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)NC1=S.
What is the InChIKey of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LYRCJDHYTWTELC-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20BrN3O5S/c1-3-7-24-20(26)17(23-21(24)31)10-14-9-16(22)19(18(11-14)29-2)30-12-13-5-4-6-15(8-13)25(27)28/h4-6,8-11H,3,7,12H2,1-2H3,(H,23,31)/b17-10-.
What are the key properties of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 506.38 g/mol, XLogP of 4.41, 8 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-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126095507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).