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

C22H21NO3S2 — CID 2926460

IUPAC5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1ccccc1OCCOc1ccc(C)cc1C=C1SC(=S)NC1=O
InChIInChI=1S/C22H21NO3S2/c1-3-6-16-7-4-5-8-18(16)25-11-12-26-19-10-9-15(2)13-17(19)14-20-21(24)23-22(27)28-20/h3-5,7-10,13-14H,1,6,11-12H2,2H3,(H,23,24,27)
InChIKeyJQXLUMZVEGHTOR-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.67
Rot. Bonds8

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

5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2926460) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2926460
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Name5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1ccccc1OCCOc1ccc(C)cc1C=C1SC(=S)NC1=O
InChIInChI=1S/C22H21NO3S2/c1-3-6-16-7-4-5-8-18(16)25-11-12-26-19-10-9-15(2)13-17(19)14-20-21(24)23-22(27)28-20/h3-5,7-10,13-14H,1,6,11-12H2,2H3,(H,23,24,27)
InChIKeyJQXLUMZVEGHTOR-UHFFFAOYSA-N
XLogP4.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
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': 'isolated_alkene', '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)-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1362252
(5Z)-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2272454
5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907312
(5Z)-5-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16634000
(5Z)-5-[[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278232
(5Z)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357377
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5Z)-5-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2290961
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907024
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3588522

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2926460) is 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1ccccc1OCCOc1ccc(C)cc1C=C1SC(=S)NC1=O.
What is the InChIKey of 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JQXLUMZVEGHTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-3-6-16-7-4-5-8-18(16)25-11-12-26-19-10-9-15(2)13-17(19)14-20-21(24)23-22(27)28-20/h3-5,7-10,13-14H,1,6,11-12H2,2H3,(H,23,24,27).
What are the key properties of 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2926460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).