2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C15H15N3OS2 — CID 43299599

IUPAC2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESNc1cnccc1SCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H15N3OS2/c16-11-9-17-6-5-13(11)21-10-15(19)18-7-8-20-14-4-2-1-3-12(14)18/h1-6,9H,7-8,10,16H2
InChIKeyXUFBZRUIFQHOOO-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.89
Rot. Bonds3

About 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 43299599) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID43299599
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESNc1cnccc1SCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H15N3OS2/c16-11-9-17-6-5-13(11)21-10-15(19)18-7-8-20-14-4-2-1-3-12(14)18/h1-6,9H,7-8,10,16H2
InChIKeyXUFBZRUIFQHOOO-UHFFFAOYSA-N
XLogP2.89
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 36988349
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 102630668
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43299942
(3-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 66483310
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 84601928
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84602290
2-(2-amino-1,3-thiazol-4-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 62798044
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31995646
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 43299599) is 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is Nc1cnccc1SCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is XUFBZRUIFQHOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c16-11-9-17-6-5-13(11)21-10-15(19)18-7-8-20-14-4-2-1-3-12(14)18/h1-6,9H,7-8,10,16H2.
What are the key properties of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 317.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 43299599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).