(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H16N2O4S — CID 26683762

IUPAC(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1
InChIInChI=1S/C18H16N2O4S/c1-10-17(22)20-15-9-12(3-8-16(15)25-10)18(23)24-14-6-4-13(5-7-14)19-11(2)21/h3-10H,1-2H3,(H,19,21)(H,20,22)/t10-/m0/s1
InChIKeyMHQIIRNZWYDEEI-JTQLQIEISA-N
MW356.40 g/mol
LogP3.30
Rot. Bonds3

About (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 26683762) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID26683762
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1
InChIInChI=1S/C18H16N2O4S/c1-10-17(22)20-15-9-12(3-8-16(15)25-10)18(23)24-14-6-4-13(5-7-14)19-11(2)21/h3-10H,1-2H3,(H,19,21)(H,20,22)/t10-/m0/s1
InChIKeyMHQIIRNZWYDEEI-JTQLQIEISA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7741492
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793108
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide
CID 115193305
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 26683762) is (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC(=O)Nc1ccc(OC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1.
What is the InChIKey of (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is MHQIIRNZWYDEEI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-10-17(22)20-15-9-12(3-8-16(15)25-10)18(23)24-14-6-4-13(5-7-14)19-11(2)21/h3-10H,1-2H3,(H,19,21)(H,20,22)/t10-/m0/s1.
What are the key properties of (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 26683762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).