(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C16H19BrN2O3S — CID 126048458

IUPAC(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c(Br)cc1OC
InChIInChI=1S/C16H19BrN2O3S/c1-5-19-15(20)12(18(3)16(19)23)7-10-8-14(22-6-2)13(21-4)9-11(10)17/h7-9H,5-6H2,1-4H3/b12-7-
InChIKeyXDFKIVRWMOHUJY-GHXNOFRVSA-N
MW399.31 g/mol
LogP3.28
Rot. Bonds5

About (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126048458) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126048458
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c(Br)cc1OC
InChIInChI=1S/C16H19BrN2O3S/c1-5-19-15(20)12(18(3)16(19)23)7-10-8-14(22-6-2)13(21-4)9-11(10)17/h7-9H,5-6H2,1-4H3/b12-7-
InChIKeyXDFKIVRWMOHUJY-GHXNOFRVSA-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

(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036646
2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126038013
(5Z)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126042097
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047371
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6528816
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 898699
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 92952437
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19582438
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126039188
(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126043830

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126048458) is (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c(Br)cc1OC.
What is the InChIKey of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XDFKIVRWMOHUJY-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-5-19-15(20)12(18(3)16(19)23)7-10-8-14(22-6-2)13(21-4)9-11(10)17/h7-9H,5-6H2,1-4H3/b12-7-.
What are the key properties of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-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-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126048458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).