3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

C12H16N2OS2 — CID 84640962

IUPAC3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESCSc1ccc2c(c1)SCCN2C(=O)CCN
InChIInChI=1S/C12H16N2OS2/c1-16-9-2-3-10-11(8-9)17-7-6-14(10)12(15)4-5-13/h2-3,8H,4-7,13H2,1H3
InChIKeyIGCBKQLAWKKQBI-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (PubChem CID 84640962) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
PubChem CID84640962
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESCSc1ccc2c(c1)SCCN2C(=O)CCN
InChIInChI=1S/C12H16N2OS2/c1-16-9-2-3-10-11(8-9)17-7-6-14(10)12(15)4-5-13/h2-3,8H,4-7,13H2,1H3
InChIKeyIGCBKQLAWKKQBI-UHFFFAOYSA-N
XLogP2.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525107
2-amino-1-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84643661
3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84644601
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642598
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
3-amino-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
CID 119899739
methyl 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-4-oxobutanoate
CID 143449650
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The IUPAC name of 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (CID 84640962) is 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is CSc1ccc2c(c1)SCCN2C(=O)CCN.
What is the InChIKey of 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The InChIKey is IGCBKQLAWKKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-16-9-2-3-10-11(8-9)17-7-6-14(10)12(15)4-5-13/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one has a molecular weight of 268.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is sourced from PubChem (CID 84640962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).