2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide

C19H15ClN2O2S — CID 51332737

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCC#Cc1ccccc1
InChIInChI=1S/C19H15ClN2O2S/c20-14-8-9-16-15(11-14)22-19(24)17(25-16)12-18(23)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,10,12H2,(H,21,23)(H,22,24)
InChIKeyUDBPQXJJVOTQAJ-UHFFFAOYSA-N
MW370.86 g/mol
LogP3.31
Rot. Bonds3

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide (PubChem CID 51332737) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
PubChem CID51332737
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCC#Cc1ccccc1
InChIInChI=1S/C19H15ClN2O2S/c20-14-8-9-16-15(11-14)22-19(24)17(25-16)12-18(23)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,10,12H2,(H,21,23)(H,22,24)
InChIKeyUDBPQXJJVOTQAJ-UHFFFAOYSA-N
XLogP3.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide
CID 55951651
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9246535
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87019940
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide (CID 51332737) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide is O=C(CC1Sc2ccc(Cl)cc2NC1=O)NCC#Cc1ccccc1.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The InChIKey is UDBPQXJJVOTQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c20-14-8-9-16-15(11-14)22-19(24)17(25-16)12-18(23)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,10,12H2,(H,21,23)(H,22,24).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide has a molecular weight of 370.86 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide is sourced from PubChem (CID 51332737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).