(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H17ClFN3OS2 — CID 6174013

About (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6174013) has the molecular formula C26H17ClFN3OS2 and a molecular weight of 506.03 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6174013
• Molecular Formula: C26H17ClFN3OS2
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.05
• IUPAC Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1Cc1ccccc1Cl
• InChI: InChI=1S/C26H17ClFN3OS2/c27-22-9-5-4-6-18(22)15-30-25(32)23(34-26(30)33)14-19-16-31(21-7-2-1-3-8-21)29-24(19)17-10-12-20(28)13-11-17/h1-14,16H,15H2/b23-14-
• InChIKey: PTBJBZOZACZNLI-UCQKPKSFSA-N
• XLogP: 6.73
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	6.73
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 (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6174013) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1Cc1ccccc1Cl.

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

The InChIKey is PTBJBZOZACZNLI-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H17ClFN3OS2/c27-22-9-5-4-6-18(22)15-30-25(32)23(34-26(30)33)14-19-16-31(21-7-2-1-3-8-21)29-24(19)17-10-12-20(28)13-11-17/h1-14,16H,15H2/b23-14-.

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

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 506.03 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6174013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).