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

C14H16N2O4S — CID 75796903

IUPAC4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid
SMILESCC1(C(=O)NCCCC(=O)O)Sc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O4S/c1-14(12(19)15-8-4-7-11(17)18)13(20)16-9-5-2-3-6-10(9)21-14/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyHKZVDDMXYHJBDZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.47
Rot. Bonds5

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

4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid (PubChem CID 75796903) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid
PubChem CID75796903
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid
SMILESCC1(C(=O)NCCCC(=O)O)Sc2ccccc2NC1=O
InChIInChI=1S/C14H16N2O4S/c1-14(12(19)15-8-4-7-11(17)18)13(20)16-9-5-2-3-6-10(9)21-14/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyHKZVDDMXYHJBDZ-UHFFFAOYSA-N
XLogP1.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-2-carboxamide
CID 75767660
N-[2-(furan-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767750
2-methyl-3-oxo-N-(2-pyrazol-1-ylethyl)-4H-1,4-benzothiazine-2-carboxamide
CID 56686325
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 56686326
N-(2-bromophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769200
2-methyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 75797091
N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767777
N-(3-chloro-4-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767649
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
N-benzyl-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769994
2-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 75797009
N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75770062

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid (CID 75796903) is 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid is CC1(C(=O)NCCCC(=O)O)Sc2ccccc2NC1=O.
What is the InChIKey of 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid?
The InChIKey is HKZVDDMXYHJBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(12(19)15-8-4-7-11(17)18)13(20)16-9-5-2-3-6-10(9)21-14/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid?
4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 75796903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).