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

C14H16N2O5S — CID 120701904

IUPAC4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)O
InChIInChI=1S/C14H16N2O5S/c1-21-5-4-9(14(19)20)16-13(18)8-2-3-11-10(6-8)15-12(17)7-22-11/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyJWIZJQBDWGZFRI-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.95
Rot. Bonds6

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

4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid (PubChem CID 120701904) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
PubChem CID120701904
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)O
InChIInChI=1S/C14H16N2O5S/c1-21-5-4-9(14(19)20)16-13(18)8-2-3-11-10(6-8)15-12(17)7-22-11/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyJWIZJQBDWGZFRI-UHFFFAOYSA-N
XLogP0.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
4-methoxy-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]butanoic acid
CID 120703080
2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
CID 106107780
N-(6-methylheptan-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4877312
(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
CID 125149862
N-ethoxy-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17412810
N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55662714
N-[3-(2-methoxyethoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55879605
N'-(4-butoxy-3-methoxybenzoyl)-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 25442206
3-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 60533644
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid (CID 120701904) is 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid is COCCC(NC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
The InChIKey is JWIZJQBDWGZFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-21-5-4-9(14(19)20)16-13(18)8-2-3-11-10(6-8)15-12(17)7-22-11/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid has a molecular weight of 324.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120701904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).