2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride

C11H10ClNO2S — CID 166899697

IUPAC2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
SMILESCCC1Sc2ccc(C(=O)Cl)cc2NC1=O
InChIInChI=1S/C11H10ClNO2S/c1-2-8-11(15)13-7-5-6(10(12)14)3-4-9(7)16-8/h3-5,8H,2H2,1H3,(H,13,15)
InChIKeyJEGGTKMLVFWJAX-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.89
Rot. Bonds2

About 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride

2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride (PubChem CID 166899697) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride.

Molecular Properties

Compound Name2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
PubChem CID166899697
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
SMILESCCC1Sc2ccc(C(=O)Cl)cc2NC1=O
InChIInChI=1S/C11H10ClNO2S/c1-2-8-11(15)13-7-5-6(10(12)14)3-4-9(7)16-8/h3-5,8H,2H2,1H3,(H,13,15)
InChIKeyJEGGTKMLVFWJAX-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 84614787
methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
CID 23134791
6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
CID 11601366
2-ethyl-3-oxo-N-[4-(phenylsulfamoyl)phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 169008465
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903336
2-ethyl-N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903340
methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4098739
butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 142023234
3-ethyl-1H-pyrido[3,4-b][1,4]thiazin-2-one
CID 130597421

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride?
The IUPAC name of 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride (CID 166899697) is 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride.
What is the SMILES notation for 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride?
The canonical SMILES for 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride is CCC1Sc2ccc(C(=O)Cl)cc2NC1=O.
What is the InChIKey of 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride?
The InChIKey is JEGGTKMLVFWJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-2-8-11(15)13-7-5-6(10(12)14)3-4-9(7)16-8/h3-5,8H,2H2,1H3,(H,13,15).
What are the key properties of 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride?
2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride has a molecular weight of 255.73 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride is sourced from PubChem (CID 166899697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).