[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H17NO4S — CID 16506008

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C19H17NO4S/c1-11-3-5-13(6-4-11)18(22)12(2)24-19(23)14-7-8-16-15(9-14)20-17(21)10-25-16/h3-9,12H,10H2,1-2H3,(H,20,21)
InChIKeyYYGUZHLKZIWMML-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.47
Rot. Bonds4

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16506008) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16506008
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C19H17NO4S/c1-11-3-5-13(6-4-11)18(22)12(2)24-19(23)14-7-8-16-15(9-14)20-17(21)10-25-16/h3-9,12H,10H2,1-2H3,(H,20,21)
InChIKeyYYGUZHLKZIWMML-UHFFFAOYSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 17481049
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239097
(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506050
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239079
(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51149547
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7627996
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46810810
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506007
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
N-[4-(4-methylphenoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7980632
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16506008) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is YYGUZHLKZIWMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-11-3-5-13(6-4-11)18(22)12(2)24-19(23)14-7-8-16-15(9-14)20-17(21)10-25-16/h3-9,12H,10H2,1-2H3,(H,20,21).
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16506008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).