2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol

C14H13N3OS — CID 54579969

IUPAC2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol
SMILES[3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3s2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C14H13N3OS/c1-17(2)13-6-3-9(8-15-13)14-16-11-5-4-10(18)7-12(11)19-14/h3-8,18H,1-2H3/i1T3,2T3
InChIKeyKLYGVQJZJVAHPX-VQBNBCTGSA-N
MW283.39 g/mol
LogP3.13
Rot. Bonds4

About 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol

2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol (PubChem CID 54579969) has the molecular formula C14H13N3OS and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol
PubChem CID54579969
Molecular FormulaC14H13N3OS
Molecular Weight283.39 g/mol
Exact Mass283.13
IUPAC Name2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol
SMILES[3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3s2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C14H13N3OS/c1-17(2)13-6-3-9(8-15-13)14-16-11-5-4-10(18)7-12(11)19-14/h3-8,18H,1-2H3/i1T3,2T3
InChIKeyKLYGVQJZJVAHPX-VQBNBCTGSA-N
XLogP3.13
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[4-(3-Pyridinyl)-1,3-thiazol-2-yl]amino}phenol
CID 704553
Azd-2184
CID 16663275
6-Methoxy-N-(3-pyridinylmethyl)-2-benzothiazolamine
CID 834526
5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine
CID 71460938
4-{[4-(4-Pyridinyl)-1,3-thiazol-2-yl]amino}phenol
CID 704494
5-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine
CID 71462648
5-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylpyridin-2-amine
CID 71462649
4,7-Dimethyl-2-[(3-pyridinylmethyl)amino]-1,3-benzothiazol-6-ol
CID 10334136
5-(6-methoxybenzo[d]thiazol-2-yl)-N,N-dimethylpyridin-2-amine
CID 24757878
2-[6-(Methylamino)pyridin-3-yl]-1,3-benzothiazol-5-ol
CID 24803728
2-[2-(Dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-6-ol
CID 24804066
2-[2-(Methylamino)pyrimidin-5-yl]-1,3-benzothiazol-6-ol
CID 24804068

Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol (CID 54579969) is 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol is [3H]C([3H])([3H])N(c1ccc(-c2nc3ccc(O)cc3s2)cn1)C([3H])([3H])[3H].
What is the InChIKey of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol?
The InChIKey is KLYGVQJZJVAHPX-VQBNBCTGSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-17(2)13-6-3-9(8-15-13)14-16-11-5-4-10(18)7-12(11)19-14/h3-8,18H,1-2H3/i1T3,2T3.
What are the key properties of 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol?
2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol has a molecular weight of 283.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis(tritritiomethyl)amino]-3-pyridinyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 54579969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).