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

C17H19BrN2O3S — CID 3356335

IUPAC5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1c(Br)cc(C=C2NC(=S)N(CCC)C2=O)cc1OC
InChIInChI=1S/C17H19BrN2O3S/c1-4-6-20-16(21)13(19-17(20)24)9-11-8-12(18)15(23-7-5-2)14(10-11)22-3/h5,8-10H,2,4,6-7H2,1,3H3,(H,19,24)
InChIKeyQUXNDWUAHZVWEJ-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.49
Rot. Bonds7

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

5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3356335) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3356335
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1c(Br)cc(C=C2NC(=S)N(CCC)C2=O)cc1OC
InChIInChI=1S/C17H19BrN2O3S/c1-4-6-20-16(21)13(19-17(20)24)9-11-8-12(18)15(23-7-5-2)14(10-11)22-3/h5,8-10H,2,4,6-7H2,1,3H3,(H,19,24)
InChIKeyQUXNDWUAHZVWEJ-UHFFFAOYSA-N
XLogP3.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.49
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

(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014838
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
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-[(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
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036638
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126085979
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 3356335) is 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is C=CCOc1c(Br)cc(C=C2NC(=S)N(CCC)C2=O)cc1OC.
What is the InChIKey of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QUXNDWUAHZVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-4-6-20-16(21)13(19-17(20)24)9-11-8-12(18)15(23-7-5-2)14(10-11)22-3/h5,8-10H,2,4,6-7H2,1,3H3,(H,19,24).
What are the key properties of 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 411.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3356335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).