2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione

C20H19ClN2O4S — CID 10341993

IUPAC2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
SMILESO=C1CC2(C(=O)N1)c1ccccc1S(=O)(=O)N2CCCCc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4S/c21-15-10-8-14(9-11-15)5-3-4-12-23-20(13-18(24)22-19(20)25)16-6-1-2-7-17(16)28(23,26)27/h1-2,6-11H,3-5,12-13H2,(H,22,24,25)
InChIKeyKIXRXOHAYMXWSN-UHFFFAOYSA-N
MW418.90 g/mol
LogP2.61
Rot. Bonds5

About 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione

2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione (PubChem CID 10341993) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
PubChem CID10341993
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
SMILESO=C1CC2(C(=O)N1)c1ccccc1S(=O)(=O)N2CCCCc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4S/c21-15-10-8-14(9-11-15)5-3-4-12-23-20(13-18(24)22-19(20)25)16-6-1-2-7-17(16)28(23,26)27/h1-2,6-11H,3-5,12-13H2,(H,22,24,25)
InChIKeyKIXRXOHAYMXWSN-UHFFFAOYSA-N
XLogP2.61
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione (CID 10341993) is 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione is O=C1CC2(C(=O)N1)c1ccccc1S(=O)(=O)N2CCCCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The InChIKey is KIXRXOHAYMXWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c21-15-10-8-14(9-11-15)5-3-4-12-23-20(13-18(24)22-19(20)25)16-6-1-2-7-17(16)28(23,26)27/h1-2,6-11H,3-5,12-13H2,(H,22,24,25).
What are the key properties of 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione has a molecular weight of 418.90 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)butyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 10341993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).