2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

C13H15N3O2S2 — CID 728689

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESNc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIInChI=1S/C13H15N3O2S2/c14-9-1-2-10-11(7-9)20-13(15-10)19-8-12(17)16-3-5-18-6-4-16/h1-2,7H,3-6,8,14H2
InChIKeyWGBDKLSOHWMUIS-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.83
Rot. Bonds3

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 728689) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID728689
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESNc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIInChI=1S/C13H15N3O2S2/c14-9-1-2-10-11(7-9)20-13(15-10)19-8-12(17)16-3-5-18-6-4-16/h1-2,7H,3-6,8,14H2
InChIKeyWGBDKLSOHWMUIS-UHFFFAOYSA-N
XLogP1.83
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 728689) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone is Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is WGBDKLSOHWMUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c14-9-1-2-10-11(7-9)20-13(15-10)19-8-12(17)16-3-5-18-6-4-16/h1-2,7H,3-6,8,14H2.
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 309.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 728689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).