(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one

C18H14BrClN2O3S — CID 24510409

IUPAC(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)cc(Br)c1O
InChIInChI=1S/C18H14BrClN2O3S/c1-25-15-8-10(6-12(19)16(15)23)7-14-17(24)22(18(26)21-14)9-11-4-2-3-5-13(11)20/h2-8,23H,9H2,1H3,(H,21,26)/b14-7-
InChIKeyYNDOYYGUDZUOHI-AUWJEWJLSA-N
MW453.75 g/mol
LogP4.07
Rot. Bonds4

About (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510409) has the molecular formula C18H14BrClN2O3S and a molecular weight of 453.75 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID24510409
Molecular FormulaC18H14BrClN2O3S
Molecular Weight453.75 g/mol
Exact Mass451.96
IUPAC Name(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)cc(Br)c1O
InChIInChI=1S/C18H14BrClN2O3S/c1-25-15-8-10(6-12(19)16(15)23)7-14-17(24)22(18(26)21-14)9-11-4-2-3-5-13(11)20/h2-8,23H,9H2,1H3,(H,21,26)/b14-7-
InChIKeyYNDOYYGUDZUOHI-AUWJEWJLSA-N
XLogP4.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 54.07
H-Bond Donors ≤ 52
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)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 8023308
(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510429
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 2910780
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005281
(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 91659291
2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
CID 3562581
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510392
(5E)-3-benzyl-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357292
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17475471
3-[(4-bromophenyl)methyl]-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2913448
methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126217817

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 24510409) is (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)cc(Br)c1O.
What is the InChIKey of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YNDOYYGUDZUOHI-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H14BrClN2O3S/c1-25-15-8-10(6-12(19)16(15)23)7-14-17(24)22(18(26)21-14)9-11-4-2-3-5-13(11)20/h2-8,23H,9H2,1H3,(H,21,26)/b14-7-.
What are the key properties of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 453.75 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).