(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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Related Compounds

(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510409
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510392
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17475471
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46633353
5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331639
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
3-[(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 17467859
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510441
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510405

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).