2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C13H18N2OS — CID 84633871

IUPAC2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCc1cc(C)c2c(c1)SCC(C)N2C(=O)CN
InChIInChI=1S/C13H18N2OS/c1-8-4-9(2)13-11(5-8)17-7-10(3)15(13)12(16)6-14/h4-5,10H,6-7,14H2,1-3H3
InChIKeyYJNXJOPMCDOHCF-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.09
Rot. Bonds1

About 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 84633871) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID84633871
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCc1cc(C)c2c(c1)SCC(C)N2C(=O)CN
InChIInChI=1S/C13H18N2OS/c1-8-4-9(2)13-11(5-8)17-7-10(3)15(13)12(16)6-14/h4-5,10H,6-7,14H2,1-3H3
InChIKeyYJNXJOPMCDOHCF-UHFFFAOYSA-N
XLogP2.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 84633871) is 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is Cc1cc(C)c2c(c1)SCC(C)N2C(=O)CN.
What is the InChIKey of 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is YJNXJOPMCDOHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8-4-9(2)13-11(5-8)17-7-10(3)15(13)12(16)6-14/h4-5,10H,6-7,14H2,1-3H3.
What are the key properties of 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 250.37 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 84633871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).