(6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone

C17H15BrFNOS — CID 11132658

IUPAC(6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(F)c2)c2cc(Br)ccc2S1
InChIInChI=1S/C17H15BrFNOS/c1-17(2)10-20(14-9-12(18)6-7-15(14)22-17)16(21)11-4-3-5-13(19)8-11/h3-9H,10H2,1-2H3
InChIKeyREVXJRYWRNJLPV-UHFFFAOYSA-N
MW380.28 g/mol
LogP5.12
Rot. Bonds1

About (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone

(6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone (PubChem CID 11132658) has the molecular formula C17H15BrFNOS and a molecular weight of 380.28 g/mol. Its IUPAC name is (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone
PubChem CID11132658
Molecular FormulaC17H15BrFNOS
Molecular Weight380.28 g/mol
Exact Mass379.00
IUPAC Name(6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(F)c2)c2cc(Br)ccc2S1
InChIInChI=1S/C17H15BrFNOS/c1-17(2)10-20(14-9-12(18)6-7-15(14)22-17)16(21)11-4-3-5-13(19)8-11/h3-9H,10H2,1-2H3
InChIKeyREVXJRYWRNJLPV-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone (CID 11132658) is (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone is CC1(C)CN(C(=O)c2cccc(F)c2)c2cc(Br)ccc2S1.
What is the InChIKey of (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone?
The InChIKey is REVXJRYWRNJLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNOS/c1-17(2)10-20(14-9-12(18)6-7-15(14)22-17)16(21)11-4-3-5-13(19)8-11/h3-9H,10H2,1-2H3.
What are the key properties of (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone?
(6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone has a molecular weight of 380.28 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 11132658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).