6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one

C12H16N2O2S — CID 62535463

IUPAC6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one
SMILESCOCC(C)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2O2S/c1-8(6-16-2)13-9-3-4-11-10(5-9)14-12(15)7-17-11/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyXCEZAPDLALSHKN-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.18
Rot. Bonds4

About 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one

6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one (PubChem CID 62535463) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one
PubChem CID62535463
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one
SMILESCOCC(C)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2O2S/c1-8(6-16-2)13-9-3-4-11-10(5-9)14-12(15)7-17-11/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyXCEZAPDLALSHKN-UHFFFAOYSA-N
XLogP2.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one (CID 62535463) is 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one is COCC(C)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
The InChIKey is XCEZAPDLALSHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(6-16-2)13-9-3-4-11-10(5-9)14-12(15)7-17-11/h3-5,8,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one?
6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methoxypropan-2-ylamino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 62535463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).