6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one

C11H10N2OS — CID 60680899

IUPAC6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
SMILESC#CCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H10N2OS/c1-2-5-12-8-3-4-10-9(6-8)13-11(14)7-15-10/h1,3-4,6,12H,5,7H2,(H,13,14)
InChIKeyQALSAJRZNYMKLN-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.78
Rot. Bonds2

About 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one

6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one (PubChem CID 60680899) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
PubChem CID60680899
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
SMILESC#CCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H10N2OS/c1-2-5-12-8-3-4-10-9(6-8)13-11(14)7-15-10/h1,3-4,6,12H,5,7H2,(H,13,14)
InChIKeyQALSAJRZNYMKLN-UHFFFAOYSA-N
XLogP1.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one (CID 60680899) is 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one is C#CCNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one?
The InChIKey is QALSAJRZNYMKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-2-5-12-8-3-4-10-9(6-8)13-11(14)7-15-10/h1,3-4,6,12H,5,7H2,(H,13,14).
What are the key properties of 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one?
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one has a molecular weight of 218.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 60680899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).