5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one

C30H36N2O6S3 — CID 162048318

About 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 162048318) has the molecular formula C30H36N2O6S3 and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 162048318
• Molecular Formula: C30H36N2O6S3
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.17
• IUPAC Name: 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
• SMILES: CC(C)c1cc(C=C2SCN(C)C2=O)cc(C(C)C)c1O.COc1cc(C=C2SC(=S)N(C)C2=O)cc(OC)c1O
• InChI: InChI=1S/C17H23NO2S.C13H13NO4S2/c1-10(2)13-6-12(7-14(11(3)4)16(13)19)8-15-17(20)18(5)9-21-15;1-14-12(16)10(20-13(14)19)6-7-4-8(17-2)11(15)9(5-7)18-3/h6-8,10-11,19H,9H2,1-5H3;4-6,15H,1-3H3
• InChIKey: YYEZFVDMAIIKJG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 162048318) is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is CC(C)c1cc(C=C2SCN(C)C2=O)cc(C(C)C)c1O.COc1cc(C=C2SC(=S)N(C)C2=O)cc(OC)c1O.

What is the InChIKey of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is YYEZFVDMAIIKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S.C13H13NO4S2/c1-10(2)13-6-12(7-14(11(3)4)16(13)19)8-15-17(20)18(5)9-21-15;1-14-12(16)10(20-13(14)19)6-7-4-8(17-2)11(15)9(5-7)18-3/h6-8,10-11,19H,9H2,1-5H3;4-6,15H,1-3H3.

What are the key properties of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 616.83 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 162048318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).