2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C29H23ClN4O2S2 — CID 6524246

About 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 6524246) has the molecular formula C29H23ClN4O2S2 and a molecular weight of 559.12 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 6524246
• Molecular Formula: C29H23ClN4O2S2
• Molecular Weight: 559.12 g/mol
• Exact Mass: 558.10
• IUPAC Name: 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c(C)c1
• InChI: InChI=1S/C29H23ClN4O2S2/c1-17-13-18(2)25(19(3)14-17)26-20(16-33(31-26)21-9-5-4-6-10-21)15-24-28(36)34(29(37)38-24)32-27(35)22-11-7-8-12-23(22)30/h4-16H,1-3H3,(H,32,35)/b24-15+
• InChIKey: KDDVIQLHBBWPJX-BUVRLJJBSA-N
• XLogP: 6.66
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.12
LogP ≤ 5	6.66
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 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 6524246) is 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c(C)c1.

What is the InChIKey of 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is KDDVIQLHBBWPJX-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H23ClN4O2S2/c1-17-13-18(2)25(19(3)14-17)26-20(16-33(31-26)21-9-5-4-6-10-21)15-24-28(36)34(29(37)38-24)32-27(35)22-11-7-8-12-23(22)30/h4-16H,1-3H3,(H,32,35)/b24-15+.

What are the key properties of 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 559.12 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-4-oxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 6524246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).