3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione

C16H11NO2S — CID 86185888

IUPAC3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione
SMILESCN1c2ccccc2SC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO2S/c1-17-12-8-4-5-9-13(12)20-16(17)14(18)10-6-2-3-7-11(10)15(16)19/h2-9H,1H3
InChIKeyVWEGNCJNRSHXFC-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.00
Rot. Bonds

About 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione

3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione (PubChem CID 86185888) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione
PubChem CID86185888
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione
SMILESCN1c2ccccc2SC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO2S/c1-17-12-8-4-5-9-13(12)20-16(17)14(18)10-6-2-3-7-11(10)15(16)19/h2-9H,1H3
InChIKeyVWEGNCJNRSHXFC-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione?
The IUPAC name of 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione (CID 86185888) is 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione.
What is the SMILES notation for 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione?
The canonical SMILES for 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione is CN1c2ccccc2SC12C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione?
The InChIKey is VWEGNCJNRSHXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S/c1-17-12-8-4-5-9-13(12)20-16(17)14(18)10-6-2-3-7-11(10)15(16)19/h2-9H,1H3.
What are the key properties of 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione?
3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione has a molecular weight of 281.34 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylspiro[1,3-benzothiazole-2,2'-indene]-1',3'-dione is sourced from PubChem (CID 86185888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).