2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine

C13H11N3OS2 — CID 63589197

IUPAC2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine
SMILESCOc1cccc(Sc2nc3ccc(N)cc3s2)n1
InChIInChI=1S/C13H11N3OS2/c1-17-11-3-2-4-12(16-11)19-13-15-9-6-5-8(14)7-10(9)18-13/h2-7H,14H2,1H3
InChIKeyLYHBPRUZCHEFKD-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.43
Rot. Bonds3

About 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine

2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine (PubChem CID 63589197) has the molecular formula C13H11N3OS2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine
PubChem CID63589197
Molecular FormulaC13H11N3OS2
Molecular Weight289.39 g/mol
Exact Mass289.03
IUPAC Name2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine
SMILESCOc1cccc(Sc2nc3ccc(N)cc3s2)n1
InChIInChI=1S/C13H11N3OS2/c1-17-11-3-2-4-12(16-11)19-13-15-9-6-5-8(14)7-10(9)18-13/h2-7H,14H2,1H3
InChIKeyLYHBPRUZCHEFKD-UHFFFAOYSA-N
XLogP3.43
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.43
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-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine (CID 63589197) is 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine is COc1cccc(Sc2nc3ccc(N)cc3s2)n1.
What is the InChIKey of 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine?
The InChIKey is LYHBPRUZCHEFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-17-11-3-2-4-12(16-11)19-13-15-9-6-5-8(14)7-10(9)18-13/h2-7H,14H2,1H3.
What are the key properties of 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine?
2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine has a molecular weight of 289.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63589197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).