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

C14H16N2O4S — CID 43172408

IUPAC4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H16N2O4S/c1-16(6-2-3-13(18)19)14(20)9-4-5-11-10(7-9)15-12(17)8-21-11/h4-5,7H,2-3,6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyJVYVVSNJEMMBGQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.67
Rot. Bonds5

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

4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid (PubChem CID 43172408) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
PubChem CID43172408
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H16N2O4S/c1-16(6-2-3-13(18)19)14(20)9-4-5-11-10(7-9)15-12(17)8-21-11/h4-5,7H,2-3,6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyJVYVVSNJEMMBGQ-UHFFFAOYSA-N
XLogP1.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 26979430
N-[(2-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7965448
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2450741
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 39858086
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27822829
1-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539733
N-[3-[benzyl(methyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41306034
6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one
CID 15590122
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid (CID 43172408) is 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
The InChIKey is JVYVVSNJEMMBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16(6-2-3-13(18)19)14(20)9-4-5-11-10(7-9)15-12(17)8-21-11/h4-5,7H,2-3,6,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid?
4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43172408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).