4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid

C14H18N2O3S — CID 84616292

IUPAC4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
SMILESCC(N)c1ccc2c(c1)SCC(=O)N2CCCC(=O)O
InChIInChI=1S/C14H18N2O3S/c1-9(15)10-4-5-11-12(7-10)20-8-13(17)16(11)6-2-3-14(18)19/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,18,19)
InChIKeyNXTFWXVYAPKOEE-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.01
Rot. Bonds5

About 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid

4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid (PubChem CID 84616292) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
PubChem CID84616292
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
SMILESCC(N)c1ccc2c(c1)SCC(=O)N2CCCC(=O)O
InChIInChI=1S/C14H18N2O3S/c1-9(15)10-4-5-11-12(7-10)20-8-13(17)16(11)6-2-3-14(18)19/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,18,19)
InChIKeyNXTFWXVYAPKOEE-UHFFFAOYSA-N
XLogP2.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
CID 84616290
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615367
7-(1-hydroxyethyl)-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615347
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109
4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615350
7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615358
7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one
CID 70311021
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84615326
6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84614731
4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid
CID 53212616

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The IUPAC name of 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid (CID 84616292) is 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The canonical SMILES for 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid is CC(N)c1ccc2c(c1)SCC(=O)N2CCCC(=O)O.
What is the InChIKey of 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The InChIKey is NXTFWXVYAPKOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(15)10-4-5-11-12(7-10)20-8-13(17)16(11)6-2-3-14(18)19/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,18,19).
What are the key properties of 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid is sourced from PubChem (CID 84616292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).