4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid

C11H12N2O3S — CID 53212616

IUPAC4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)CSc2ncccc21
InChIInChI=1S/C11H12N2O3S/c14-9-7-17-11-8(3-1-5-12-11)13(9)6-2-4-10(15)16/h1,3,5H,2,4,6-7H2,(H,15,16)
InChIKeyICTRRZFUPTWPFW-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.39
Rot. Bonds4

About 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid

4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid (PubChem CID 53212616) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid
PubChem CID53212616
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)CSc2ncccc21
InChIInChI=1S/C11H12N2O3S/c14-9-7-17-11-8(3-1-5-12-11)13(9)6-2-4-10(15)16/h1,3,5H,2,4,6-7H2,(H,15,16)
InChIKeyICTRRZFUPTWPFW-UHFFFAOYSA-N
XLogP1.39
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanamide
CID 6625425
1-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 20890056
ethyl 4-[4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoylamino]piperidine-1-carboxylate
CID 3245176
4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-propan-2-yloxypropyl)butanamide
CID 46261547
N-(3-morpholin-4-ylpropyl)-4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanamide
CID 20890074
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
N-ethyl-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide
CID 46277515
1-[[4-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 50758317
1-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 50758336
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84616292
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
CID 98466113
4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 46277509

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid?
The IUPAC name of 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid (CID 53212616) is 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid.
What is the SMILES notation for 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid?
The canonical SMILES for 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid is O=C(O)CCCN1C(=O)CSc2ncccc21.
What is the InChIKey of 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid?
The InChIKey is ICTRRZFUPTWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9-7-17-11-8(3-1-5-12-11)13(9)6-2-4-10(15)16/h1,3,5H,2,4,6-7H2,(H,15,16).
What are the key properties of 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid?
4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid is sourced from PubChem (CID 53212616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).