(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C15H17BrN2O3S — CID 1020215

IUPAC(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(Br)c(/C=C2\NC(=S)N(C)C2=O)cc1OCC
InChIInChI=1S/C15H17BrN2O3S/c1-4-20-12-7-9(10(16)8-13(12)21-5-2)6-11-14(19)18(3)15(22)17-11/h6-8H,4-5H2,1-3H3,(H,17,22)/b11-6-
InChIKeyKWTAMZYNEOZVTL-WDZFZDKYSA-N
MW385.28 g/mol
LogP2.93
Rot. Bonds5

About (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1020215) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1020215
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(Br)c(/C=C2\NC(=S)N(C)C2=O)cc1OCC
InChIInChI=1S/C15H17BrN2O3S/c1-4-20-12-7-9(10(16)8-13(12)21-5-2)6-11-14(19)18(3)15(22)17-11/h6-8H,4-5H2,1-3H3,(H,17,22)/b11-6-
InChIKeyKWTAMZYNEOZVTL-WDZFZDKYSA-N
XLogP2.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.93
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

(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126195871
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2904109
methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126219026
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2217471
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 697114
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126195999
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6165176
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048458
5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 839833
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287982
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126176026
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3478308

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 1020215) is (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(Br)c(/C=C2\NC(=S)N(C)C2=O)cc1OCC.
What is the InChIKey of (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KWTAMZYNEOZVTL-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-4-20-12-7-9(10(16)8-13(12)21-5-2)6-11-14(19)18(3)15(22)17-11/h6-8H,4-5H2,1-3H3,(H,17,22)/b11-6-.
What are the key properties of (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 385.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1020215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).