(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H19N3O2S — CID 44714236

IUPAC(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)NC1=S
InChIInChI=1S/C21H19N3O2S/c1-23-20(25)18(22-21(23)27)13-15-14-24(19-10-6-5-9-17(15)19)11-12-26-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3,(H,22,27)/b18-13-
InChIKeyJTRVWXYBZDLOFK-AQTBWJFISA-N
MW377.47 g/mol
LogP3.41
Rot. Bonds5

About (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714236) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID44714236
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)NC1=S
InChIInChI=1S/C21H19N3O2S/c1-23-20(25)18(22-21(23)27)13-15-14-24(19-10-6-5-9-17(15)19)11-12-26-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3,(H,22,27)/b18-13-
InChIKeyJTRVWXYBZDLOFK-AQTBWJFISA-N
XLogP3.41
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714240
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714159
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358
(5Z)-3-ethyl-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714089
(5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126139865
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126144339
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188794
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714065
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 44714236) is (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)NC1=S.
What is the InChIKey of (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JTRVWXYBZDLOFK-AQTBWJFISA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-23-20(25)18(22-21(23)27)13-15-14-24(19-10-6-5-9-17(15)19)11-12-26-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3,(H,22,27)/b18-13-.
What are the key properties of (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).