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

C22H21N3O2S — CID 44714240

IUPAC(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)NC1=S
InChIInChI=1S/C22H21N3O2S/c1-2-25-21(26)19(23-22(25)28)14-16-15-24(20-11-7-6-10-18(16)20)12-13-27-17-8-4-3-5-9-17/h3-11,14-15H,2,12-13H2,1H3,(H,23,28)/b19-14-
InChIKeyWIAOOCBGHWYPRF-RGEXLXHISA-N
MW391.50 g/mol
LogP3.80
Rot. Bonds6

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

(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714240) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID44714240
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)NC1=S
InChIInChI=1S/C22H21N3O2S/c1-2-25-21(26)19(23-22(25)28)14-16-15-24(20-11-7-6-10-18(16)20)12-13-27-17-8-4-3-5-9-17/h3-11,14-15H,2,12-13H2,1H3,(H,23,28)/b19-14-
InChIKeyWIAOOCBGHWYPRF-RGEXLXHISA-N
XLogP3.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.80
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-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
(5Z)-3-ethyl-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714089
(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-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714159
(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
(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
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5431122
(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126145201
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 44714240) is (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WIAOOCBGHWYPRF-RGEXLXHISA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-25-21(26)19(23-22(25)28)14-16-15-24(20-11-7-6-10-18(16)20)12-13-27-17-8-4-3-5-9-17/h3-11,14-15H,2,12-13H2,1H3,(H,23,28)/b19-14-.
What are the key properties of (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 391.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).