2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid

C13H19N3O2S — CID 66704577

IUPAC2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
SMILESCCN(CCN1CCSc2ccc(N)cc21)C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-2-15(13(17)18)5-6-16-7-8-19-12-4-3-10(14)9-11(12)16/h3-4,9H,2,5-8,14H2,1H3,(H,17,18)
InChIKeyPGQVKLHXSPZESP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.18
Rot. Bonds4

About 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid

2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid (PubChem CID 66704577) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid.

Molecular Properties

Compound Name2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
PubChem CID66704577
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
SMILESCCN(CCN1CCSc2ccc(N)cc21)C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-2-15(13(17)18)5-6-16-7-8-19-12-4-3-10(14)9-11(12)16/h3-4,9H,2,5-8,14H2,1H3,(H,17,18)
InChIKeyPGQVKLHXSPZESP-UHFFFAOYSA-N
XLogP2.18
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid?
The IUPAC name of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid (CID 66704577) is 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid.
What is the SMILES notation for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid?
The canonical SMILES for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid is CCN(CCN1CCSc2ccc(N)cc21)C(=O)O.
What is the InChIKey of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid?
The InChIKey is PGQVKLHXSPZESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-15(13(17)18)5-6-16-7-8-19-12-4-3-10(14)9-11(12)16/h3-4,9H,2,5-8,14H2,1H3,(H,17,18).
What are the key properties of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid?
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid has a molecular weight of 281.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid is sourced from PubChem (CID 66704577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).