(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H27N3O5S2 — CID 6221246

About (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6221246) has the molecular formula C32H27N3O5S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6221246
• Molecular Formula: C32H27N3O5S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.14
• IUPAC Name: (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cc4cccc(OC)c4o3)SC2=S)cc1OC
• InChI: InChI=1S/C32H27N3O5S2/c1-37-24-13-12-20(16-26(24)39-3)14-15-34-31(36)28(42-32(34)41)18-22-19-35(23-9-5-4-6-10-23)33-29(22)27-17-21-8-7-11-25(38-2)30(21)40-27/h4-13,16-19H,14-15H2,1-3H3/b28-18-
• InChIKey: SZYWPVKZXKLTFI-VEILYXNESA-N
• XLogP: 6.76
• TPSA: 78.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
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 (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6221246) is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cc4cccc(OC)c4o3)SC2=S)cc1OC.

What is the InChIKey of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SZYWPVKZXKLTFI-VEILYXNESA-N. The full InChI is InChI=1S/C32H27N3O5S2/c1-37-24-13-12-20(16-26(24)39-3)14-15-34-31(36)28(42-32(34)41)18-22-19-35(23-9-5-4-6-10-23)33-29(22)27-17-21-8-7-11-25(38-2)30(21)40-27/h4-13,16-19H,14-15H2,1-3H3/b28-18-.

What are the key properties of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 597.72 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6221246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).