(5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C24H17F3N6OS2 — CID 57400885

About (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 57400885) has the molecular formula C24H17F3N6OS2 and a molecular weight of 526.57 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 57400885
• Molecular Formula: C24H17F3N6OS2
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.09
• IUPAC Name: (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccc(-c2nn[nH]n2)c1
• InChI: InChI=1S/C24H17F3N6OS2/c1-13-9-16(14(2)32(13)18-7-3-5-15(10-18)21-28-30-31-29-21)11-20-22(34)33(23(35)36-20)19-8-4-6-17(12-19)24(25,26)27/h3-12H,1-2H3,(H,28,29,30,31)/b20-11-
• InChIKey: BGFOUGOFRJFRIR-JAIQZWGSSA-N
• XLogP: 5.70
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 57400885) is (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is Cc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccc(-c2nn[nH]n2)c1.

What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is BGFOUGOFRJFRIR-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H17F3N6OS2/c1-13-9-16(14(2)32(13)18-7-3-5-15(10-18)21-28-30-31-29-21)11-20-22(34)33(23(35)36-20)19-8-4-6-17(12-19)24(25,26)27/h3-12H,1-2H3,(H,28,29,30,31)/b20-11-.

What are the key properties of (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

(5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 526.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2,5-dimethyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 57400885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).