2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione

C16H10N2O2S2 — CID 699035

IUPAC2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
SMILESCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C16H10N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-8H,1H3
InChIKeyFABDFVRJVRKWHK-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.82
Rot. Bonds2

About 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione

2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione (PubChem CID 699035) has the molecular formula C16H10N2O2S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
PubChem CID699035
Molecular FormulaC16H10N2O2S2
Molecular Weight326.40 g/mol
Exact Mass326.02
IUPAC Name2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
SMILESCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C16H10N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-8H,1H3
InChIKeyFABDFVRJVRKWHK-UHFFFAOYSA-N
XLogP3.82
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione (CID 699035) is 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione is CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1.
What is the InChIKey of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
The InChIKey is FABDFVRJVRKWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-8H,1H3.
What are the key properties of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione has a molecular weight of 326.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 699035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).