3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H20ClN3O2S2 — CID 3768108

About 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3768108) has the molecular formula C27H20ClN3O2S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3768108
• Molecular Formula: C27H20ClN3O2S2
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.07
• IUPAC Name: 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1Cl
• InChI: InChI=1S/C27H20ClN3O2S2/c1-33-23-13-12-19(14-22(23)28)25-20(17-31(29-25)21-10-6-3-7-11-21)15-24-26(32)30(27(34)35-24)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3
• InChIKey: DNWCVZNYNCJXEV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	6.60
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 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3768108) is 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1Cl.

What is the InChIKey of 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DNWCVZNYNCJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2S2/c1-33-23-13-12-19(14-22(23)28)25-20(17-31(29-25)21-10-6-3-7-11-21)15-24-26(32)30(27(34)35-24)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3.

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

3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.06 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3768108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).