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

C14H15BrN2O3S — CID 2415326

IUPAC(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)NC2=O)cc(Br)c1OCC
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-11-7-8(5-9(15)12(11)20-4-2)6-10-13(18)17-14(21)16-10/h5-7H,3-4H2,1-2H3,(H2,16,17,18,21)/b10-6-
InChIKeyHSBFKYPLARTFGO-POHAHGRESA-N
MW371.26 g/mol
LogP2.59
Rot. Bonds5

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

(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2415326) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2415326
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)NC2=O)cc(Br)c1OCC
InChIInChI=1S/C14H15BrN2O3S/c1-3-19-11-7-8(5-9(15)12(11)20-4-2)6-10-13(18)17-14(21)16-10/h5-7H,3-4H2,1-2H3,(H2,16,17,18,21)/b10-6-
InChIKeyHSBFKYPLARTFGO-POHAHGRESA-N
XLogP2.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5293272
ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 6163934
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872597
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1209944
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927974
4-[[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 1334608
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2415326) is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2\NC(=S)NC2=O)cc(Br)c1OCC.
What is the InChIKey of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HSBFKYPLARTFGO-POHAHGRESA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-3-19-11-7-8(5-9(15)12(11)20-4-2)6-10-13(18)17-14(21)16-10/h5-7H,3-4H2,1-2H3,(H2,16,17,18,21)/b10-6-.
What are the key properties of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 371.26 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2415326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).