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

C13H11BrN2OS2 — CID 107959412

IUPAC(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone
SMILESNc1ccc2c(c1)N(C(=O)c1csc(Br)c1)CCS2
InChIInChI=1S/C13H11BrN2OS2/c14-12-5-8(7-19-12)13(17)16-3-4-18-11-2-1-9(15)6-10(11)16/h1-2,5-7H,3-4,15H2
InChIKeyRTBQHBKOBARGMH-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.85
Rot. Bonds1

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

(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone (PubChem CID 107959412) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone
PubChem CID107959412
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone
SMILESNc1ccc2c(c1)N(C(=O)c1csc(Br)c1)CCS2
InChIInChI=1S/C13H11BrN2OS2/c14-12-5-8(7-19-12)13(17)16-3-4-18-11-2-1-9(15)6-10(11)16/h1-2,5-7H,3-4,15H2
InChIKeyRTBQHBKOBARGMH-UHFFFAOYSA-N
XLogP3.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-pyridazin-4-ylmethanone
CID 104669192
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone
CID 61038023
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thiophen-2-ylmethanone
CID 54905303
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82810516
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone
CID 80721624
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104638050
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 66157319
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one
CID 61036887
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone
CID 61038021
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(1,4-dioxan-2-yl)methanone
CID 55120091

Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone (CID 107959412) is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone is Nc1ccc2c(c1)N(C(=O)c1csc(Br)c1)CCS2.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone?
The InChIKey is RTBQHBKOBARGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c14-12-5-8(7-19-12)13(17)16-3-4-18-11-2-1-9(15)6-10(11)16/h1-2,5-7H,3-4,15H2.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone?
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone has a molecular weight of 355.28 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone is sourced from PubChem (CID 107959412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).