(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one

C18H12BrClN2O3S — CID 24510429

IUPAC(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cc(Br)c3c(c2)OCO3)NC(=S)N1Cc1ccccc1Cl
InChIInChI=1S/C18H12BrClN2O3S/c19-12-5-10(7-15-16(12)25-9-24-15)6-14-17(23)22(18(26)21-14)8-11-3-1-2-4-13(11)20/h1-7H,8-9H2,(H,21,26)/b14-6+
InChIKeyZHPBFVIQNHBKEJ-MKMNVTDBSA-N
MW451.73 g/mol
LogP4.09
Rot. Bonds3

About (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510429) has the molecular formula C18H12BrClN2O3S and a molecular weight of 451.73 g/mol. Its IUPAC name is (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID24510429
Molecular FormulaC18H12BrClN2O3S
Molecular Weight451.73 g/mol
Exact Mass449.94
IUPAC Name(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cc(Br)c3c(c2)OCO3)NC(=S)N1Cc1ccccc1Cl
InChIInChI=1S/C18H12BrClN2O3S/c19-12-5-10(7-15-16(12)25-9-24-15)6-14-17(23)22(18(26)21-14)8-11-3-1-2-4-13(11)20/h1-7H,8-9H2,(H,21,26)/b14-6+
InChIKeyZHPBFVIQNHBKEJ-MKMNVTDBSA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.73
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 24510429) is (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2cc(Br)c3c(c2)OCO3)NC(=S)N1Cc1ccccc1Cl.
What is the InChIKey of (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZHPBFVIQNHBKEJ-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H12BrClN2O3S/c19-12-5-10(7-15-16(12)25-9-24-15)6-14-17(23)22(18(26)21-14)8-11-3-1-2-4-13(11)20/h1-7H,8-9H2,(H,21,26)/b14-6+.
What are the key properties of (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 451.73 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).