(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18N2O2S2 — CID 6372897

IUPAC(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)SC1=S
InChIInChI=1S/C21H18N2O2S2/c1-22-20(24)19(27-21(22)26)13-15-14-23(18-10-6-5-9-17(15)18)11-12-25-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3/b19-13+
InChIKeyMLWASJMNUKLFCK-CPNJWEJPSA-N
MW394.52 g/mol
LogP4.55
Rot. Bonds5

About (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6372897) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6372897
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)SC1=S
InChIInChI=1S/C21H18N2O2S2/c1-22-20(24)19(27-21(22)26)13-15-14-23(18-10-6-5-9-17(15)18)11-12-25-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3/b19-13+
InChIKeyMLWASJMNUKLFCK-CPNJWEJPSA-N
XLogP4.55
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
(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)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6302379
(5Z)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126142258
(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143480
(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96882328
(5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126141407
(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126133171
(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126146506
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126135160

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6372897) is (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)SC1=S.
What is the InChIKey of (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MLWASJMNUKLFCK-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-22-20(24)19(27-21(22)26)13-15-14-23(18-10-6-5-9-17(15)18)11-12-25-16-7-3-2-4-8-16/h2-10,13-14H,11-12H2,1H3/b19-13+.
What are the key properties of (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6372897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).