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

C20H25BrN2O3S — CID 6528816

IUPAC(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(Br)c(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC
InChIInChI=1S/C20H25BrN2O3S/c1-4-26-18-12-15(21)13(11-17(18)25-3)10-16-19(24)23(20(27)22(16)2)14-8-6-5-7-9-14/h10-12,14H,4-9H2,1-3H3/b16-10-
InChIKeyPPKFSXIAZCAHRQ-YBEGLDIGSA-N
MW453.40 g/mol
LogP4.59
Rot. Bonds5

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

(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6528816) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID6528816
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(Br)c(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC
InChIInChI=1S/C20H25BrN2O3S/c1-4-26-18-12-15(21)13(11-17(18)25-3)10-16-19(24)23(20(27)22(16)2)14-8-6-5-7-9-14/h10-12,14H,4-9H2,1-3H3/b16-10-
InChIKeyPPKFSXIAZCAHRQ-YBEGLDIGSA-N
XLogP4.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.59
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)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048458
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036646
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3498341
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6263465
3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5180282
3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4047467
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126084378
(5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126097151
(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126099333

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 6528816) is (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(Br)c(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC.
What is the InChIKey of (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PPKFSXIAZCAHRQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-4-26-18-12-15(21)13(11-17(18)25-3)10-16-19(24)23(20(27)22(16)2)14-8-6-5-7-9-14/h10-12,14H,4-9H2,1-3H3/b16-10-.
What are the key properties of (5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 453.40 g/mol, XLogP of 4.59, 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-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6528816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).