2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C20H12FN3O4S — CID 10250939

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccc(F)cc12
InChIInChI=1S/C20H12FN3O4S/c21-10-5-6-11-12(7-10)20(8-15(25)23-18(20)27)19(28)24(17(11)26)9-16-22-13-3-1-2-4-14(13)29-16/h1-7H,8-9H2,(H,23,25,27)
InChIKeyIJVJNSXFQMPOLT-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.90
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10250939) has the molecular formula C20H12FN3O4S and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10250939
Molecular FormulaC20H12FN3O4S
Molecular Weight409.40 g/mol
Exact Mass409.05
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccc(F)cc12
InChIInChI=1S/C20H12FN3O4S/c21-10-5-6-11-12(7-10)20(8-15(25)23-18(20)27)19(28)24(17(11)26)9-16-22-13-3-1-2-4-14(13)29-16/h1-7H,8-9H2,(H,23,25,27)
InChIKeyIJVJNSXFQMPOLT-UHFFFAOYSA-N
XLogP1.90
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.90
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 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[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 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10250939) is 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccc(F)cc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is IJVJNSXFQMPOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O4S/c21-10-5-6-11-12(7-10)20(8-15(25)23-18(20)27)19(28)24(17(11)26)9-16-22-13-3-1-2-4-14(13)29-16/h1-7H,8-9H2,(H,23,25,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 409.40 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10250939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).