3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide

C11H11ClN2O2S — CID 43699746

IUPAC3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
SMILESO=C(CCCl)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H11ClN2O2S/c12-4-3-10(15)13-7-1-2-9-8(5-7)14-11(16)6-17-9/h1-2,5H,3-4,6H2,(H,13,15)(H,14,16)
InChIKeyJQSCHDGDPYUTDG-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.30
Rot. Bonds3

About 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide

3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide (PubChem CID 43699746) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
PubChem CID43699746
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
SMILESO=C(CCCl)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H11ClN2O2S/c12-4-3-10(15)13-7-1-2-9-8(5-7)14-11(16)6-17-9/h1-2,5H,3-4,6H2,(H,13,15)(H,14,16)
InChIKeyJQSCHDGDPYUTDG-UHFFFAOYSA-N
XLogP2.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 115138762
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylpropanamide
CID 37015148
3-cyclohexyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 31720740
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-thiophen-3-ylpropanamide
CID 37015324
4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 35875716
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-phenoxybutanamide
CID 31721130
3-(3,5-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 134048745
3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 35875429
2-(cyclopentylamino)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 60850681
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-2-(prop-2-enylamino)acetamide
CID 79286230
3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 39641384
3-(2-fluorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 38723282

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
The IUPAC name of 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide (CID 43699746) is 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
The canonical SMILES for 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide is O=C(CCCl)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
The InChIKey is JQSCHDGDPYUTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c12-4-3-10(15)13-7-1-2-9-8(5-7)14-11(16)6-17-9/h1-2,5H,3-4,6H2,(H,13,15)(H,14,16).
What are the key properties of 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide?
3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide has a molecular weight of 270.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide is sourced from PubChem (CID 43699746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).