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

C24H27NO3S2 — CID 2907548

IUPAC5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)c1ccccc1OCCCOc1ccccc1C=C1SC(=S)N(C)C1=O
InChIInChI=1S/C24H27NO3S2/c1-4-17(2)19-11-6-8-13-21(19)28-15-9-14-27-20-12-7-5-10-18(20)16-22-23(26)25(3)24(29)30-22/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3
InChIKeyNWFZDUMETLFIEQ-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.88
Rot. Bonds9

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

5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2907548) has the molecular formula C24H27NO3S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2907548
Molecular FormulaC24H27NO3S2
Molecular Weight441.62 g/mol
Exact Mass441.14
IUPAC Name5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)c1ccccc1OCCCOc1ccccc1C=C1SC(=S)N(C)C1=O
InChIInChI=1S/C24H27NO3S2/c1-4-17(2)19-11-6-8-13-21(19)28-15-9-14-27-20-12-7-5-10-18(20)16-22-23(26)25(3)24(29)30-22/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3
InChIKeyNWFZDUMETLFIEQ-UHFFFAOYSA-N
XLogP5.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.88
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

5-[[4-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907222
(5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234733
5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3939356
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
5-[[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895187
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
2-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829046
(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1363308
(5Z)-2-amino-5-[[2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7500345
5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890812
(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17472353

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2907548) is 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)c1ccccc1OCCCOc1ccccc1C=C1SC(=S)N(C)C1=O.
What is the InChIKey of 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NWFZDUMETLFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S2/c1-4-17(2)19-11-6-8-13-21(19)28-15-9-14-27-20-12-7-5-10-18(20)16-22-23(26)25(3)24(29)30-22/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3.
What are the key properties of 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2907548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).