2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid

C13H14N2O5S — CID 106107780

IUPAC2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-20-9(13(18)19)5-14-12(17)7-2-3-10-8(4-7)15-11(16)6-21-10/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXJSRRGZPQWUTCA-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.56
Rot. Bonds5

About 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid

2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid (PubChem CID 106107780) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
PubChem CID106107780
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-20-9(13(18)19)5-14-12(17)7-2-3-10-8(4-7)15-11(16)6-21-10/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXJSRRGZPQWUTCA-UHFFFAOYSA-N
XLogP0.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-[2-(dimethylamino)-2-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153640
N-(3-amino-2-hydroxy-3-oxopropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 107260991
4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
CID 120701904
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27740820
N-ethoxy-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17412810
N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46692231
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55662714

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid (CID 106107780) is 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid is COC(CNC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
The InChIKey is XJSRRGZPQWUTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-20-9(13(18)19)5-14-12(17)7-2-3-10-8(4-7)15-11(16)6-21-10/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid?
2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 106107780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).