4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C24H17ClF3N3O2S2 — CID 126352789

About 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126352789) has the molecular formula C24H17ClF3N3O2S2 and a molecular weight of 536.00 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126352789
• Molecular Formula: C24H17ClF3N3O2S2
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.04
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H17ClF3N3O2S2/c1-13-10-16(14(2)30(13)19-5-3-4-17(12-19)24(26,27)28)11-20-22(33)31(23(34)35-20)29-21(32)15-6-8-18(25)9-7-15/h3-12H,1-2H3,(H,29,32)/b20-11-
• InChIKey: OQEPNCACRXYLAH-JAIQZWGSSA-N
• XLogP: 6.31
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126352789) is 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is OQEPNCACRXYLAH-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2S2/c1-13-10-16(14(2)30(13)19-5-3-4-17(12-19)24(26,27)28)11-20-22(33)31(23(34)35-20)29-21(32)15-6-8-18(25)9-7-15/h3-12H,1-2H3,(H,29,32)/b20-11-.

What are the key properties of 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 536.00 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126352789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).