(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO4S2 — CID 2291331

IUPAC(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2OCCOc2ccccc2OC)SC1=S
InChIInChI=1S/C21H21NO4S2/c1-3-22-20(23)19(28-21(22)27)14-15-8-4-5-9-16(15)25-12-13-26-18-11-7-6-10-17(18)24-2/h4-11,14H,3,12-13H2,1-2H3/b19-14+
InChIKeyJHBLQVWHQGMBHI-XMHGGMMESA-N
MW415.54 g/mol
LogP4.37
Rot. Bonds8

About (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2291331) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2291331
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2OCCOc2ccccc2OC)SC1=S
InChIInChI=1S/C21H21NO4S2/c1-3-22-20(23)19(28-21(22)27)14-15-8-4-5-9-16(15)25-12-13-26-18-11-7-6-10-17(18)24-2/h4-11,14H,3,12-13H2,1-2H3/b19-14+
InChIKeyJHBLQVWHQGMBHI-XMHGGMMESA-N
XLogP4.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917010
(5Z)-3-ethyl-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278309
2-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126353395
(5Z)-3-ethyl-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509492
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907258
(5Z)-3-ethyl-5-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17374934
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 24542347
(5E)-3-(2-aminoethyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39149094

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2291331) is (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccccc2OCCOc2ccccc2OC)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JHBLQVWHQGMBHI-XMHGGMMESA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-3-22-20(23)19(28-21(22)27)14-15-8-4-5-9-16(15)25-12-13-26-18-11-7-6-10-17(18)24-2/h4-11,14H,3,12-13H2,1-2H3/b19-14+.
What are the key properties of (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.54 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2291331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).