5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C30H26ClN3O2S2 — CID 4699948

About 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4699948) has the molecular formula C30H26ClN3O2S2 and a molecular weight of 560.14 g/mol. Its IUPAC name is 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4699948
• Molecular Formula: C30H26ClN3O2S2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.12
• IUPAC Name: 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S
• InChI: InChI=1S/C30H26ClN3O2S2/c1-20(2)17-33-29(35)27(38-30(33)37)16-23-18-34(25-8-4-3-5-9-25)32-28(23)22-7-6-10-26(15-22)36-19-21-11-13-24(31)14-12-21/h3-16,18,20H,17,19H2,1-2H3
• InChIKey: DTHCATCWVFAEFI-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	7.63
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-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4699948) is 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S.

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

The InChIKey is DTHCATCWVFAEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O2S2/c1-20(2)17-33-29(35)27(38-30(33)37)16-23-18-34(25-8-4-3-5-9-25)32-28(23)22-7-6-10-26(15-22)36-19-21-11-13-24(31)14-12-21/h3-16,18,20H,17,19H2,1-2H3.

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

5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 560.14 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4699948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).