5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H16ClN3O2S2 — CID 4509240

About 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4509240) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4509240
• Molecular Formula: C21H16ClN3O2S2
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.04
• IUPAC Name: 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2C=C2SC(=S)NC2=O)cc1
• InChI: InChI=1S/C21H16ClN3O2S2/c1-27-17-8-4-14(5-9-17)19-15(10-18-20(26)23-21(28)29-18)12-25(24-19)11-13-2-6-16(22)7-3-13/h2-10,12H,11H2,1H3,(H,23,26,28)
• InChIKey: XFSTVGVXRSCETM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
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-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4509240) is 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2C=C2SC(=S)NC2=O)cc1.

What is the InChIKey of 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XFSTVGVXRSCETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-27-17-8-4-14(5-9-17)19-15(10-18-20(26)23-21(28)29-18)12-25(24-19)11-13-2-6-16(22)7-3-13/h2-10,12H,11H2,1H3,(H,23,26,28).

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

5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.97 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4509240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).