(5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17N3O2S2 — CID 1278584

About (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1278584) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1278584
• Molecular Formula: C22H17N3O2S2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.08
• IUPAC Name: (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)NC3=O)ccc2O1
• InChI: InChI=1S/C22H17N3O2S2/c1-13-9-15-10-14(7-8-18(15)27-13)20-16(11-19-21(26)23-22(28)29-19)12-25(24-20)17-5-3-2-4-6-17/h2-8,10-13H,9H2,1H3,(H,23,26,28)/b19-11-/t13-/m1/s1
• InChIKey: MVXDMRREHDVWQH-LPXFMOJISA-N
• XLogP: 4.35
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
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-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1278584) is (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)NC3=O)ccc2O1.

What is the InChIKey of (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MVXDMRREHDVWQH-LPXFMOJISA-N. The full InChI is InChI=1S/C22H17N3O2S2/c1-13-9-15-10-14(7-8-18(15)27-13)20-16(11-19-21(26)23-22(28)29-19)12-25(24-20)17-5-3-2-4-6-17/h2-8,10-13H,9H2,1H3,(H,23,26,28)/b19-11-/t13-/m1/s1.

What are the key properties of (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.53 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1278584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).