5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C27H29N3O2S2 — CID 3378809

About 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3378809) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3378809
• Molecular Formula: C27H29N3O2S2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.17
• IUPAC Name: 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S
• InChI: InChI=1S/C27H29N3O2S2/c1-5-14-29-26(31)24(34-27(29)33)15-20-16-30(21-10-7-6-8-11-21)28-25(20)22-12-9-13-23(19(22)4)32-17-18(2)3/h6-13,15-16,18H,5,14,17H2,1-4H3
• InChIKey: YQSGIMAJFZYJLA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	6.49
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 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3378809) is 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S.

What is the InChIKey of 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YQSGIMAJFZYJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-5-14-29-26(31)24(34-27(29)33)15-20-16-30(21-10-7-6-8-11-21)28-25(20)22-12-9-13-23(19(22)4)32-17-18(2)3/h6-13,15-16,18H,5,14,17H2,1-4H3.

What are the key properties of 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.68 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3378809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).