(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C23H22BrN3O2S — CID 44714332

IUPAC(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(OCCn2cc(/C=C3/C(=O)N(C)C(=S)N3C)c3cc(Br)ccc32)cc1
InChIInChI=1S/C23H22BrN3O2S/c1-15-4-7-18(8-5-15)29-11-10-27-14-16(19-13-17(24)6-9-20(19)27)12-21-22(28)26(3)23(30)25(21)2/h4-9,12-14H,10-11H2,1-3H3/b21-12-
InChIKeyBJZAFKMFWADSOS-MTJSOVHGSA-N
MW484.42 g/mol
LogP4.82
Rot. Bonds5

About (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714332) has the molecular formula C23H22BrN3O2S and a molecular weight of 484.42 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714332
Molecular FormulaC23H22BrN3O2S
Molecular Weight484.42 g/mol
Exact Mass483.06
IUPAC Name(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(OCCn2cc(/C=C3/C(=O)N(C)C(=S)N3C)c3cc(Br)ccc32)cc1
InChIInChI=1S/C23H22BrN3O2S/c1-15-4-7-18(8-5-15)29-11-10-27-14-16(19-13-17(24)6-9-20(19)27)12-21-22(28)26(3)23(30)25(21)2/h4-9,12-14H,10-11H2,1-3H3/b21-12-
InChIKeyBJZAFKMFWADSOS-MTJSOVHGSA-N
XLogP4.82
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.82
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-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714290
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126141208
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126151913
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126141568
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126132628
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714405
5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde
CID 951743
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126147891
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126144339
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126151673
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126155187

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 44714332) is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is Cc1ccc(OCCn2cc(/C=C3/C(=O)N(C)C(=S)N3C)c3cc(Br)ccc32)cc1.
What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BJZAFKMFWADSOS-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H22BrN3O2S/c1-15-4-7-18(8-5-15)29-11-10-27-14-16(19-13-17(24)6-9-20(19)27)12-21-22(28)26(3)23(30)25(21)2/h4-9,12-14H,10-11H2,1-3H3/b21-12-.
What are the key properties of (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 484.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).