6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one

C10H10N2O2S2 — CID 115166954

IUPAC6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one
SMILESNc1ccc2c(c1)N(C(=O)CS)C(=O)CS2
InChIInChI=1S/C10H10N2O2S2/c11-6-1-2-8-7(3-6)12(9(13)4-15)10(14)5-16-8/h1-3,15H,4-5,11H2
InChIKeyVWIJVVZVOWYCEI-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.16
Rot. Bonds1

About 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one

6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one (PubChem CID 115166954) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one
PubChem CID115166954
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one
SMILESNc1ccc2c(c1)N(C(=O)CS)C(=O)CS2
InChIInChI=1S/C10H10N2O2S2/c11-6-1-2-8-7(3-6)12(9(13)4-15)10(14)5-16-8/h1-3,15H,4-5,11H2
InChIKeyVWIJVVZVOWYCEI-UHFFFAOYSA-N
XLogP1.16
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde
CID 115165953
6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
CID 117043158
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222
2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid
CID 117042507
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one
CID 117040210
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 54904934
6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one
CID 115227964
6-amino-4-piperidin-3-yl-1,4-benzothiazin-3-one
CID 115118189
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 130948751
4-(2-hydroxypropanoyl)-6-(methylamino)-1,4-benzothiazin-3-one
CID 115140553

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one?
The IUPAC name of 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one (CID 115166954) is 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one is Nc1ccc2c(c1)N(C(=O)CS)C(=O)CS2.
What is the InChIKey of 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one?
The InChIKey is VWIJVVZVOWYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c11-6-1-2-8-7(3-6)12(9(13)4-15)10(14)5-16-8/h1-3,15H,4-5,11H2.
What are the key properties of 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one?
6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one has a molecular weight of 254.34 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 115166954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).