5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine

C14H13N3OS — CID 54579968

IUPAC5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine
SMILES[3H]N(c1ccc(-c2nc3ccc(OC)cc3s2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C14H13N3OS/c1-15-13-6-3-9(8-16-13)14-17-11-5-4-10(18-2)7-12(11)19-14/h3-8H,1-2H3,(H,15,16)/i1T3/hT
InChIKeyWTPFYRRDZLLVQS-CXFMBIAKSA-N
MW279.38 g/mol
LogP3.41
Rot. Bonds4

About 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine

5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine (PubChem CID 54579968) has the molecular formula C14H13N3OS and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine
PubChem CID54579968
Molecular FormulaC14H13N3OS
Molecular Weight279.38 g/mol
Exact Mass279.11
IUPAC Name5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine
SMILES[3H]N(c1ccc(-c2nc3ccc(OC)cc3s2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C14H13N3OS/c1-15-13-6-3-9(8-16-13)14-17-11-5-4-10(18-2)7-12(11)19-14/h3-8H,1-2H3,(H,15,16)/i1T3/hT
InChIKeyWTPFYRRDZLLVQS-CXFMBIAKSA-N
XLogP3.41
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine?
The IUPAC name of 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine (CID 54579968) is 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine.
What is the SMILES notation for 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine?
The canonical SMILES for 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine is [3H]N(c1ccc(-c2nc3ccc(OC)cc3s2)cn1)C([3H])([3H])[3H].
What is the InChIKey of 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine?
The InChIKey is WTPFYRRDZLLVQS-CXFMBIAKSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-15-13-6-3-9(8-16-13)14-17-11-5-4-10(18-2)7-12(11)19-14/h3-8H,1-2H3,(H,15,16)/i1T3/hT.
What are the key properties of 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine?
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine has a molecular weight of 279.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine is sourced from PubChem (CID 54579968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).