(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone

C15H12BrFN2OS — CID 61038023

IUPAC(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone
SMILESNc1ccc2c(c1)N(C(=O)c1cc(F)ccc1Br)CCS2
InChIInChI=1S/C15H12BrFN2OS/c16-12-3-1-9(17)7-11(12)15(20)19-5-6-21-14-4-2-10(18)8-13(14)19/h1-4,7-8H,5-6,18H2
InChIKeyROCYZLATPMJTHG-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.92
Rot. Bonds1

About (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone

(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone (PubChem CID 61038023) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone
PubChem CID61038023
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone
SMILESNc1ccc2c(c1)N(C(=O)c1cc(F)ccc1Br)CCS2
InChIInChI=1S/C15H12BrFN2OS/c16-12-3-1-9(17)7-11(12)15(20)19-5-6-21-14-4-2-10(18)8-13(14)19/h1-4,7-8H,5-6,18H2
InChIKeyROCYZLATPMJTHG-UHFFFAOYSA-N
XLogP3.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone (CID 61038023) is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone is Nc1ccc2c(c1)N(C(=O)c1cc(F)ccc1Br)CCS2.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone?
The InChIKey is ROCYZLATPMJTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c16-12-3-1-9(17)7-11(12)15(20)19-5-6-21-14-4-2-10(18)8-13(14)19/h1-4,7-8H,5-6,18H2.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone?
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone has a molecular weight of 367.24 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone is sourced from PubChem (CID 61038023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).