5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO3S2 — CID 4675150

IUPAC5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2SC(=S)N(c3c(C)cccc3C)C2=O)c(OCC)c1
InChIInChI=1S/C22H23NO3S2/c1-5-25-17-11-10-16(18(13-17)26-6-2)12-19-21(24)23(22(27)28-19)20-14(3)8-7-9-15(20)4/h7-13H,5-6H2,1-4H3
InChIKeyHWSOIIXIFWIWKB-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.51
Rot. Bonds6

About 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4675150) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4675150
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2SC(=S)N(c3c(C)cccc3C)C2=O)c(OCC)c1
InChIInChI=1S/C22H23NO3S2/c1-5-25-17-11-10-16(18(13-17)26-6-2)12-19-21(24)23(22(27)28-19)20-14(3)8-7-9-15(20)4/h7-13H,5-6H2,1-4H3
InChIKeyHWSOIIXIFWIWKB-UHFFFAOYSA-N
XLogP5.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3311010
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6288905
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3958527
(5Z)-5-[(2,5-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134108785
(5E)-3-(2-ethyl-6-methylphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191272
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838941
ethyl (2S)-2-[(5E)-5-[(2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209745
(5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838933
(5Z)-5-[(4-ethoxy-2-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 34056376
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297312
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838914
(5E)-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348789

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4675150) is 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(C=C2SC(=S)N(c3c(C)cccc3C)C2=O)c(OCC)c1.
What is the InChIKey of 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HWSOIIXIFWIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-5-25-17-11-10-16(18(13-17)26-6-2)12-19-21(24)23(22(27)28-19)20-14(3)8-7-9-15(20)4/h7-13H,5-6H2,1-4H3.
What are the key properties of 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diethoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4675150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).