(5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C18H14Br2N2O3S — CID 126043660

IUPAC(5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N2O3S/c1-21-12(8-10-9-13(25-2)16(23)15(20)14(10)19)17(24)22(18(21)26)11-6-4-3-5-7-11/h3-9,23H,1-2H3/b12-8-
InChIKeySTSRHNWQQAQKQR-WQLSENKSSA-N
MW498.20 g/mol
LogP4.53
Rot. Bonds3

About (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126043660) has the molecular formula C18H14Br2N2O3S and a molecular weight of 498.20 g/mol. Its IUPAC name is (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126043660
Molecular FormulaC18H14Br2N2O3S
Molecular Weight498.20 g/mol
Exact Mass495.91
IUPAC Name(5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(Br)c(Br)c1O
InChIInChI=1S/C18H14Br2N2O3S/c1-21-12(8-10-9-13(25-2)16(23)15(20)14(10)19)17(24)22(18(21)26)11-6-4-3-5-7-11/h3-9,23H,1-2H3/b12-8-
InChIKeySTSRHNWQQAQKQR-WQLSENKSSA-N
XLogP4.53
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126051696
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1312192
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1291330
(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126037395
5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 4162355
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
2-[4-bromo-2-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetonitrile
CID 126045390
(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126046565
(5Z)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126038257
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126043660) is (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c(Br)c(Br)c1O.
What is the InChIKey of (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is STSRHNWQQAQKQR-WQLSENKSSA-N. The full InChI is InChI=1S/C18H14Br2N2O3S/c1-21-12(8-10-9-13(25-2)16(23)15(20)14(10)19)17(24)22(18(21)26)11-6-4-3-5-7-11/h3-9,23H,1-2H3/b12-8-.
What are the key properties of (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 498.20 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126043660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).