(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C16H17BrN2O3S — CID 126014838

IUPAC(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC
InChIInChI=1S/C16H17BrN2O3S/c1-4-6-22-14-11(17)7-10(9-13(14)21-3)8-12-15(20)19(5-2)16(23)18-12/h4,7-9H,1,5-6H2,2-3H3,(H,18,23)/b12-8-
InChIKeyXCGBXVXZWZUIPJ-WQLSENKSSA-N
MW397.29 g/mol
LogP3.10
Rot. Bonds6

About (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126014838) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126014838
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC
InChIInChI=1S/C16H17BrN2O3S/c1-4-6-22-14-11(17)7-10(9-13(14)21-3)8-12-15(20)19(5-2)16(23)18-12/h4,7-9H,1,5-6H2,2-3H3,(H,18,23)/b12-8-
InChIKeyXCGBXVXZWZUIPJ-WQLSENKSSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 3862982
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036638
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5214877
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6282682
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014997
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 90643012
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126178544
2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
CID 3562581
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 8023308

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126014838) is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XCGBXVXZWZUIPJ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-4-6-22-14-11(17)7-10(9-13(14)21-3)8-12-15(20)19(5-2)16(23)18-12/h4,7-9H,1,5-6H2,2-3H3,(H,18,23)/b12-8-.
What are the key properties of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 397.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126014838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).