1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione

C13H12N2O2S2 — CID 88599459

IUPAC1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cc2nc(SN3C(=O)CCC3=O)sc2cc1C
InChIInChI=1S/C13H12N2O2S2/c1-7-5-9-10(6-8(7)2)18-13(14-9)19-15-11(16)3-4-12(15)17/h5-6H,3-4H2,1-2H3
InChIKeyIBGZQXNBRODVEG-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.07
Rot. Bonds2

About 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione

1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 88599459) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID88599459
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Name1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cc2nc(SN3C(=O)CCC3=O)sc2cc1C
InChIInChI=1S/C13H12N2O2S2/c1-7-5-9-10(6-8(7)2)18-13(14-9)19-15-11(16)3-4-12(15)17/h5-6H,3-4H2,1-2H3
InChIKeyIBGZQXNBRODVEG-UHFFFAOYSA-N
XLogP3.07
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 88599459) is 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is Cc1cc2nc(SN3C(=O)CCC3=O)sc2cc1C.
What is the InChIKey of 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is IBGZQXNBRODVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-7-5-9-10(6-8(7)2)18-13(14-9)19-15-11(16)3-4-12(15)17/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 292.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 88599459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).