6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one

C11H13ClN2OS — CID 115215433

IUPAC6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
SMILESNc1ccc2c(c1)N(CCCCl)C(=O)CS2
InChIInChI=1S/C11H13ClN2OS/c12-4-1-5-14-9-6-8(13)2-3-10(9)16-7-11(14)15/h2-3,6H,1,4-5,7,13H2
InChIKeyMMDJREUNQYCAJD-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.34
Rot. Bonds3

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

6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one (PubChem CID 115215433) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
PubChem CID115215433
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
SMILESNc1ccc2c(c1)N(CCCCl)C(=O)CS2
InChIInChI=1S/C11H13ClN2OS/c12-4-1-5-14-9-6-8(13)2-3-10(9)16-7-11(14)15/h2-3,6H,1,4-5,7,13H2
InChIKeyMMDJREUNQYCAJD-UHFFFAOYSA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222
6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one
CID 115263062
7-amino-4-but-3-enyl-1,4-benzothiazin-3-one
CID 84615615
3-(3-chloropropyl)-1,3-thiazolidine-2,4-dione
CID 16790896
6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
CID 117043158
2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde
CID 115165953
7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one
CID 84615606
6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one
CID 115166954
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
4-(2-aminoethyl)-6-(methylamino)-1,4-benzothiazin-3-one
CID 115195267
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one?
The IUPAC name of 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one (CID 115215433) is 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one is Nc1ccc2c(c1)N(CCCCl)C(=O)CS2.
What is the InChIKey of 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one?
The InChIKey is MMDJREUNQYCAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c12-4-1-5-14-9-6-8(13)2-3-10(9)16-7-11(14)15/h2-3,6H,1,4-5,7,13H2.
What are the key properties of 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one?
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one has a molecular weight of 256.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 115215433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).