2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one

C11H8N2O2S — CID 44586696

IUPAC2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one
SMILESCNc1nc2ccc3oc(=O)ccc3c2s1
InChIInChI=1S/C11H8N2O2S/c1-12-11-13-7-3-4-8-6(10(7)16-11)2-5-9(14)15-8/h2-5H,1H3,(H,12,13)
InChIKeyNGXVYGOSTMJAQZ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.44
Rot. Bonds1

About 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one

2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one (PubChem CID 44586696) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one.

Molecular Properties

Compound Name2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one
PubChem CID44586696
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one
SMILESCNc1nc2ccc3oc(=O)ccc3c2s1
InChIInChI=1S/C11H8N2O2S/c1-12-11-13-7-3-4-8-6(10(7)16-11)2-5-9(14)15-8/h2-5H,1H3,(H,12,13)
InChIKeyNGXVYGOSTMJAQZ-UHFFFAOYSA-N
XLogP2.44
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one?
The IUPAC name of 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one (CID 44586696) is 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one.
What is the SMILES notation for 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one?
The canonical SMILES for 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one is CNc1nc2ccc3oc(=O)ccc3c2s1.
What is the InChIKey of 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one?
The InChIKey is NGXVYGOSTMJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c1-12-11-13-7-3-4-8-6(10(7)16-11)2-5-9(14)15-8/h2-5H,1H3,(H,12,13).
What are the key properties of 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one?
2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one has a molecular weight of 232.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)pyrano[2,3-g][1,3]benzothiazol-7-one is sourced from PubChem (CID 44586696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).