(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H19NO3S3 — CID 46257382

About (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46257382) has the molecular formula C23H19NO3S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 46257382
• Molecular Formula: C23H19NO3S3
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.05
• IUPAC Name: (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C)cc1N1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)SC1=S
• InChI: InChI=1S/C23H19NO3S3/c1-15-8-10-19(26-2)18(12-15)24-22(25)20(30-23(24)28)13-17-9-11-21(27-17)29-14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b20-13-
• InChIKey: WQRKANYFQQSSGC-MOSHPQCFSA-N
• XLogP: 6.29
• TPSA: 42.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46257382) is (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C)cc1N1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)SC1=S.

What is the InChIKey of (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WQRKANYFQQSSGC-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H19NO3S3/c1-15-8-10-19(26-2)18(12-15)24-22(25)20(30-23(24)28)13-17-9-11-21(27-17)29-14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b20-13-.

What are the key properties of (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.61 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46257382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).