6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one

C12H12ClNO2S — CID 15590122

IUPAC6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)CCCCl)cc2N1
InChIInChI=1S/C12H12ClNO2S/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,5,7H2,(H,14,16)
InChIKeyBGZSNJJPEKWOFY-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.93
Rot. Bonds4

About 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one

6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one (PubChem CID 15590122) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one
PubChem CID15590122
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)CCCCl)cc2N1
InChIInChI=1S/C12H12ClNO2S/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,5,7H2,(H,14,16)
InChIKeyBGZSNJJPEKWOFY-UHFFFAOYSA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminoacetyl)-4H-1,4-benzothiazin-3-one
CID 82494432
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 43699746
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
CID 43172408
6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one
CID 15590123
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
N-ethoxy-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17412810
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
N-(6-methylheptan-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4877312
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one (CID 15590122) is 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)CCCCl)cc2N1.
What is the InChIKey of 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is BGZSNJJPEKWOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,5,7H2,(H,14,16).
What are the key properties of 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one?
6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 269.75 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 15590122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).