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

C20H13N3O4S — CID 10045960

IUPAC2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccccc12
InChIInChI=1S/C20H13N3O4S/c24-15-9-20(18(26)22-15)12-6-2-1-5-11(12)17(25)23(19(20)27)10-16-21-13-7-3-4-8-14(13)28-16/h1-8H,9-10H2,(H,22,24,26)
InChIKeyXDZFFOPLWNJUMA-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.76
Rot. Bonds2

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

2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10045960) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10045960
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccccc12
InChIInChI=1S/C20H13N3O4S/c24-15-9-20(18(26)22-15)12-6-2-1-5-11(12)17(25)23(19(20)27)10-16-21-13-7-3-4-8-14(13)28-16/h1-8H,9-10H2,(H,22,24,26)
InChIKeyXDZFFOPLWNJUMA-UHFFFAOYSA-N
XLogP1.76
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10045960) is 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccccc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is XDZFFOPLWNJUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4S/c24-15-9-20(18(26)22-15)12-6-2-1-5-11(12)17(25)23(19(20)27)10-16-21-13-7-3-4-8-14(13)28-16/h1-8H,9-10H2,(H,22,24,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-(1,3-benzothiazol-2-ylmethyl)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 391.41 g/mol, XLogP of 1.76, 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)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10045960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).