2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol

C12H16BrNO3S — CID 84646473

IUPAC2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol
SMILESCC1C(CCO)S(=O)(=O)c2cc(Br)ccc2N1C
InChIInChI=1S/C12H16BrNO3S/c1-8-11(5-6-15)18(16,17)12-7-9(13)3-4-10(12)14(8)2/h3-4,7-8,11,15H,5-6H2,1-2H3
InChIKeyKAFFUUJDSLEFPH-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.81
Rot. Bonds2

About 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol

2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol (PubChem CID 84646473) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol.

Molecular Properties

Compound Name2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol
PubChem CID84646473
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol
SMILESCC1C(CCO)S(=O)(=O)c2cc(Br)ccc2N1C
InChIInChI=1S/C12H16BrNO3S/c1-8-11(5-6-15)18(16,17)12-7-9(13)3-4-10(12)14(8)2/h3-4,7-8,11,15H,5-6H2,1-2H3
InChIKeyKAFFUUJDSLEFPH-UHFFFAOYSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol with MolForge

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Related Compounds

(7-fluoro-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)methanamine
CID 84637031
2-(7-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)ethanamine
CID 84645730
2-(7-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)ethanol
CID 84643766
2-[1-(4-bromo-2-methylphenyl)-4,6-dimethylpiperazin-2-yl]ethanol
CID 84608235
2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
CID 84646452
2-(7-bromo-3,4-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine
CID 84643449
1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone
CID 168873068
2,3,7-tribromo-10-methylphenothiazine 5,5-dioxide
CID 69154947
4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one
CID 84607947
3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84646296
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646892

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol?
The IUPAC name of 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol (CID 84646473) is 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol.
What is the SMILES notation for 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol?
The canonical SMILES for 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol is CC1C(CCO)S(=O)(=O)c2cc(Br)ccc2N1C.
What is the InChIKey of 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol?
The InChIKey is KAFFUUJDSLEFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8-11(5-6-15)18(16,17)12-7-9(13)3-4-10(12)14(8)2/h3-4,7-8,11,15H,5-6H2,1-2H3.
What are the key properties of 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol?
2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol has a molecular weight of 334.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol is sourced from PubChem (CID 84646473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).