4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C31H22N4O2S2 — CID 45128908

About 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 45128908) has the molecular formula C31H22N4O2S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 45128908
• Molecular Formula: C31H22N4O2S2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.12
• IUPAC Name: 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc4ccccc4c3)SC2=S)cc1
• InChI: InChI=1S/C31H22N4O2S2/c1-20-11-13-22(14-12-20)29(36)33-35-30(37)27(39-31(35)38)18-25-19-34(26-9-3-2-4-10-26)32-28(25)24-16-15-21-7-5-6-8-23(21)17-24/h2-19H,1H3,(H,33,36)/b27-18-
• InChIKey: VFKPLMZWGNADOO-IMRQLAEWSA-N
• XLogP: 6.55
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	6.55
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 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 45128908) is 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc4ccccc4c3)SC2=S)cc1.

What is the InChIKey of 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is VFKPLMZWGNADOO-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H22N4O2S2/c1-20-11-13-22(14-12-20)29(36)33-35-30(37)27(39-31(35)38)18-25-19-34(26-9-3-2-4-10-26)32-28(25)24-16-15-21-7-5-6-8-23(21)17-24/h2-19H,1H3,(H,33,36)/b27-18-.

What are the key properties of 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 546.68 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 45128908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).