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

C29H29N3O2S2 — CID 6513962

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

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6513962) has the molecular formula C29H29N3O2S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6513962
• Molecular Formula: C29H29N3O2S2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.17
• IUPAC Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S
• InChI: InChI=1S/C29H29N3O2S2/c1-3-5-11-20(4-2)18-31-28(33)26(36-29(31)35)17-22-19-32(23-13-7-6-8-14-23)30-27(22)25-16-21-12-9-10-15-24(21)34-25/h6-10,12-17,19-20H,3-5,11,18H2,1-2H3/b26-17-
• InChIKey: CAOKAUAFDDHQGB-ONUIUJJFSA-N
• XLogP: 7.70
• TPSA: 51.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	7.70
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-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6513962) is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S.

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

The InChIKey is CAOKAUAFDDHQGB-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H29N3O2S2/c1-3-5-11-20(4-2)18-31-28(33)26(36-29(31)35)17-22-19-32(23-13-7-6-8-14-23)30-27(22)25-16-21-12-9-10-15-24(21)34-25/h6-10,12-17,19-20H,3-5,11,18H2,1-2H3/b26-17-.

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

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.70 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).