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

C12H15BrN2OS — CID 84645572

IUPAC2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCc1cc(Br)c2c(c1)SCC(C)N2C(=O)CN
InChIInChI=1S/C12H15BrN2OS/c1-7-3-9(13)12-10(4-7)17-6-8(2)15(12)11(16)5-14/h3-4,8H,5-6,14H2,1-2H3
InChIKeyYIJFCBSABGFAQK-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.54
Rot. Bonds1

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

2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 84645572) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID84645572
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCc1cc(Br)c2c(c1)SCC(C)N2C(=O)CN
InChIInChI=1S/C12H15BrN2OS/c1-7-3-9(13)12-10(4-7)17-6-8(2)15(12)11(16)5-14/h3-4,8H,5-6,14H2,1-2H3
InChIKeyYIJFCBSABGFAQK-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 84645572) is 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is Cc1cc(Br)c2c(c1)SCC(C)N2C(=O)CN.
What is the InChIKey of 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is YIJFCBSABGFAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-7-3-9(13)12-10(4-7)17-6-8(2)15(12)11(16)5-14/h3-4,8H,5-6,14H2,1-2H3.
What are the key properties of 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 315.24 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-3,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 84645572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).