(5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO3S2 — CID 2226764

IUPAC(5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(OCCCOc2cccc(/C=C3/SC(=S)N(C)C3=O)c2)c1C
InChIInChI=1S/C22H23NO3S2/c1-15-7-4-10-19(16(15)2)26-12-6-11-25-18-9-5-8-17(13-18)14-20-21(24)23(3)22(27)28-20/h4-5,7-10,13-14H,6,11-12H2,1-3H3/b20-14+
InChIKeyBMZBFXIFHAIPEY-XSFVSMFZSA-N
MW413.56 g/mol
LogP4.98
Rot. Bonds7

About (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2226764) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2226764
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name(5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(OCCCOc2cccc(/C=C3/SC(=S)N(C)C3=O)c2)c1C
InChIInChI=1S/C22H23NO3S2/c1-15-7-4-10-19(16(15)2)26-12-6-11-25-18-9-5-8-17(13-18)14-20-21(24)23(3)22(27)28-20/h4-5,7-10,13-14H,6,11-12H2,1-3H3/b20-14+
InChIKeyBMZBFXIFHAIPEY-XSFVSMFZSA-N
XLogP4.98
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 ≤ 54.98
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

3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890756
(5Z)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230726
(5Z)-5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278042
5-[[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891108
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
(5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234733
3-methyl-5-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905272
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51664187
3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3479395
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
(5Z)-5-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273733

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2226764) is (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(OCCCOc2cccc(/C=C3/SC(=S)N(C)C3=O)c2)c1C.
What is the InChIKey of (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BMZBFXIFHAIPEY-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-15-7-4-10-19(16(15)2)26-12-6-11-25-18-9-5-8-17(13-18)14-20-21(24)23(3)22(27)28-20/h4-5,7-10,13-14H,6,11-12H2,1-3H3/b20-14+.
What are the key properties of (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.56 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2226764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).