3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

C12H15BrN2OS — CID 84645577

IUPAC3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCN)c2cc(Br)ccc2S1
InChIInChI=1S/C12H15BrN2OS/c1-8-7-15(12(16)4-5-14)10-6-9(13)2-3-11(10)17-8/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyRQMVZOBGLVWAPP-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.63
Rot. Bonds2

About 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (PubChem CID 84645577) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
PubChem CID84645577
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCN)c2cc(Br)ccc2S1
InChIInChI=1S/C12H15BrN2OS/c1-8-7-15(12(16)4-5-14)10-6-9(13)2-3-11(10)17-8/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyRQMVZOBGLVWAPP-UHFFFAOYSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84644600
4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642602
methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
CID 110738049
N-(4-bromo-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907195
2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84644650
3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
CID 84644616
2-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84629693
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 20899611
2-amino-1-(7-ethyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84633847
4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-propylbutanamide
CID 20899630
(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864609
3-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 63466515

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The IUPAC name of 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (CID 84645577) is 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is CC1CN(C(=O)CCN)c2cc(Br)ccc2S1.
What is the InChIKey of 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The InChIKey is RQMVZOBGLVWAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-8-7-15(12(16)4-5-14)10-6-9(13)2-3-11(10)17-8/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one has a molecular weight of 315.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is sourced from PubChem (CID 84645577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).