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

C26H23N3O4S3 — CID 98149620

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

(5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98149620) has the molecular formula C26H23N3O4S3 and a molecular weight of 537.69 g/mol. Its IUPAC name is (5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98149620
• Molecular Formula: C26H23N3O4S3
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.09
• IUPAC Name: (5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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)N([C@H]4CCS(=O)(=O)C4)C3=O)ccc2O1
• InChI: InChI=1S/C26H23N3O4S3/c1-16-11-18-12-17(7-8-22(18)33-16)24-19(14-28(27-24)20-5-3-2-4-6-20)13-23-25(30)29(26(34)35-23)21-9-10-36(31,32)15-21/h2-8,12-14,16,21H,9-11,15H2,1H3/b23-13-/t16-,21-/m0/s1
• InChIKey: IKDALLQSFLPWAU-QKVAYCKHSA-N
• XLogP: 4.25
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98149620) is (5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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)N([C@H]4CCS(=O)(=O)C4)C3=O)ccc2O1.

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

The InChIKey is IKDALLQSFLPWAU-QKVAYCKHSA-N. The full InChI is InChI=1S/C26H23N3O4S3/c1-16-11-18-12-17(7-8-22(18)33-16)24-19(14-28(27-24)20-5-3-2-4-6-20)13-23-25(30)29(26(34)35-23)21-9-10-36(31,32)15-21/h2-8,12-14,16,21H,9-11,15H2,1H3/b23-13-/t16-,21-/m0/s1.

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

(5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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 537.69 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[3-[(2S)-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 98149620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).