(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C16H19BrN2O3S — CID 1209944

IUPAC(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCC
InChIInChI=1S/C16H19BrN2O3S/c1-5-21-13-9-10(7-11(17)14(13)22-6-2)8-12-15(20)19(4)16(23)18(12)3/h7-9H,5-6H2,1-4H3/b12-8-
InChIKeyQNBBUVAMOLZFEN-WQLSENKSSA-N
MW399.31 g/mol
LogP3.28
Rot. Bonds5

About (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1209944) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1209944
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCC
InChIInChI=1S/C16H19BrN2O3S/c1-5-21-13-9-10(7-11(17)14(13)22-6-2)8-12-15(20)19(4)16(23)18(12)3/h7-9H,5-6H2,1-4H3/b12-8-
InChIKeyQNBBUVAMOLZFEN-WQLSENKSSA-N
XLogP3.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
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-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180925
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2933413
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344742
(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126039003
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2931746
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126039188
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126049927
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036638
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126037187
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126084378
2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 19581397

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 1209944) is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCC.
What is the InChIKey of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QNBBUVAMOLZFEN-WQLSENKSSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-5-21-13-9-10(7-11(17)14(13)22-6-2)8-12-15(20)19(4)16(23)18(12)3/h7-9H,5-6H2,1-4H3/b12-8-.
What are the key properties of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 399.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 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]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1209944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).