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

C20H19NO4S2 — CID 1271778

IUPAC3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1O
InChIInChI=1S/C20H19NO4S2/c1-11-5-6-14(12(2)7-11)21-19(23)17(27-20(21)26)10-13-8-15(24-3)18(22)16(9-13)25-4/h5-10,22H,1-4H3
InChIKeyAOIHSKGBXBIOKR-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.43
Rot. Bonds4

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

3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1271778) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1271778
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1O
InChIInChI=1S/C20H19NO4S2/c1-11-5-6-14(12(2)7-11)21-19(23)17(27-20(21)26)10-13-8-15(24-3)18(22)16(9-13)25-4/h5-10,22H,1-4H3
InChIKeyAOIHSKGBXBIOKR-UHFFFAOYSA-N
XLogP4.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515105
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522910
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528385
(5E)-3-(2,4-dimethylphenyl)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332813
(5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356569
[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126345702
ethyl 2-[5-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126221904
ethyl 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 18774190
methyl 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126348309
(5E)-3-(2,4-dimethylphenyl)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353466

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1271778) is 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AOIHSKGBXBIOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-11-5-6-14(12(2)7-11)21-19(23)17(27-20(21)26)10-13-8-15(24-3)18(22)16(9-13)25-4/h5-10,22H,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1271778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).