(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C22H23BrN2O3S — CID 126043830

IUPAC(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C22H23BrN2O3S/c1-5-27-19-11-16(10-18-21(26)25(4)22(29)24(18)3)17(23)12-20(19)28-13-15-8-6-14(2)7-9-15/h6-12H,5,13H2,1-4H3/b18-10-
InChIKeyNLEKJJCINZDUPW-ZDLGFXPLSA-N
MW475.41 g/mol
LogP4.76
Rot. Bonds6

About (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126043830) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126043830
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Name(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C22H23BrN2O3S/c1-5-27-19-11-16(10-18-21(26)25(4)22(29)24(18)3)17(23)12-20(19)28-13-15-8-6-14(2)7-9-15/h6-12H,5,13H2,1-4H3/b18-10-
InChIKeyNLEKJJCINZDUPW-ZDLGFXPLSA-N
XLogP4.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.76
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-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047371
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044239
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2931746
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057757
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048458
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126194858
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126208426
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252480
methyl 2-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068973
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 897607

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 126043830) is (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(Br)cc1OCc1ccc(C)cc1.
What is the InChIKey of (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NLEKJJCINZDUPW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-5-27-19-11-16(10-18-21(26)25(4)22(29)24(18)3)17(23)12-20(19)28-13-15-8-6-14(2)7-9-15/h6-12H,5,13H2,1-4H3/b18-10-.
What are the key properties of (5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 475.41 g/mol, XLogP of 4.76, 6 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-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126043830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).