6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C21H11F4N3O4S — CID 10412732

IUPAC6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccc(F)cc12
InChIInChI=1S/C21H11F4N3O4S/c22-10-2-3-11-12(6-10)20(7-15(29)27-18(20)31)19(32)28(17(11)30)8-16-26-13-5-9(21(23,24)25)1-4-14(13)33-16/h1-6H,7-8H2,(H,27,29,31)
InChIKeyGSAJQGVLZBMWHB-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.92
Rot. Bonds2

About 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10412732) has the molecular formula C21H11F4N3O4S and a molecular weight of 477.40 g/mol. Its IUPAC name is 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10412732
Molecular FormulaC21H11F4N3O4S
Molecular Weight477.40 g/mol
Exact Mass477.04
IUPAC Name6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccc(F)cc12
InChIInChI=1S/C21H11F4N3O4S/c22-10-2-3-11-12(6-10)20(7-15(29)27-18(20)31)19(32)28(17(11)30)8-16-26-13-5-9(21(23,24)25)1-4-14(13)33-16/h1-6H,7-8H2,(H,27,29,31)
InChIKeyGSAJQGVLZBMWHB-UHFFFAOYSA-N
XLogP2.92
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10412732) is 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccc(F)cc12.
What is the InChIKey of 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is GSAJQGVLZBMWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N3O4S/c22-10-2-3-11-12(6-10)20(7-15(29)27-18(20)31)19(32)28(17(11)30)8-16-26-13-5-9(21(23,24)25)1-4-14(13)33-16/h1-6H,7-8H2,(H,27,29,31).
What are the key properties of 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 477.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10412732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).