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

C22H23NO3S2 — CID 2890812

IUPAC5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cc(C)cc(OCCOc2ccccc2C=C2SC(=S)N(C)C2=O)c1
InChIInChI=1S/C22H23NO3S2/c1-4-16-11-15(2)12-18(13-16)25-9-10-26-19-8-6-5-7-17(19)14-20-21(24)23(3)22(27)28-20/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyAMWSIAOLYPSAII-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.85
Rot. Bonds7

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

5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2890812) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2890812
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cc(C)cc(OCCOc2ccccc2C=C2SC(=S)N(C)C2=O)c1
InChIInChI=1S/C22H23NO3S2/c1-4-16-11-15(2)12-18(13-16)25-9-10-26-19-8-6-5-7-17(19)14-20-21(24)23(3)22(27)28-20/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyAMWSIAOLYPSAII-UHFFFAOYSA-N
XLogP4.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
(5E)-5-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271238
5-[[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895187
5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3646051
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409905
3-methyl-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904838
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890756
5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907548
5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3997437
(5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498451
(5Z)-3-ethyl-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509492

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2890812) is 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cc(C)cc(OCCOc2ccccc2C=C2SC(=S)N(C)C2=O)c1.
What is the InChIKey of 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AMWSIAOLYPSAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-4-16-11-15(2)12-18(13-16)25-9-10-26-19-8-6-5-7-17(19)14-20-21(24)23(3)22(27)28-20/h5-8,11-14H,4,9-10H2,1-3H3.
What are the key properties of 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2890812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).