(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H29N3OS2 — CID 2139883

About (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2139883) has the molecular formula C27H29N3OS2 and a molecular weight of 475.68 g/mol. Its IUPAC name is (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2139883
• Molecular Formula: C27H29N3OS2
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.18
• IUPAC Name: (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
• InChI: InChI=1S/C27H29N3OS2/c1-3-5-12-20(4-2)18-29-26(31)24(33-27(29)32)17-22-19-30(23-15-10-7-11-16-23)28-25(22)21-13-8-6-9-14-21/h6-11,13-17,19-20H,3-5,12,18H2,1-2H3/b24-17+/t20-/m0/s1
• InChIKey: RQAMSOGMQKNBCC-MHIQDMOBSA-N
• XLogP: 6.96
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2139883) is (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCC[C@H](CC)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S.

What is the InChIKey of (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RQAMSOGMQKNBCC-MHIQDMOBSA-N. The full InChI is InChI=1S/C27H29N3OS2/c1-3-5-12-20(4-2)18-29-26(31)24(33-27(29)32)17-22-19-30(23-15-10-7-11-16-23)28-25(22)21-13-8-6-9-14-21/h6-11,13-17,19-20H,3-5,12,18H2,1-2H3/b24-17+/t20-/m0/s1.

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

(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 475.68 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2139883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).