(2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H14F3N3O3S — CID 168973870

IUPAC(2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1nc2ccc(Oc3cccc(C(F)(F)F)n3)cc2s1
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)15-2-1-3-16(27-15)31-12-6-7-13-14(9-12)32-21(26-13)28-19(29)17-10-4-5-11(8-10)18(17)20(28)30/h1-7,9-11,17-18H,8H2/t10?,11?,17-,18+
InChIKeyAYZPRUWDMLOIIJ-SOMBMTDKSA-N
MW457.43 g/mol
LogP4.81
Rot. Bonds3

About (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 168973870) has the molecular formula C22H14F3N3O3S and a molecular weight of 457.43 g/mol. Its IUPAC name is (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID168973870
Molecular FormulaC22H14F3N3O3S
Molecular Weight457.43 g/mol
Exact Mass457.07
IUPAC Name(2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1nc2ccc(Oc3cccc(C(F)(F)F)n3)cc2s1
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)15-2-1-3-16(27-15)31-12-6-7-13-14(9-12)32-21(26-13)28-19(29)17-10-4-5-11(8-10)18(17)20(28)30/h1-7,9-11,17-18H,8H2/t10?,11?,17-,18+
InChIKeyAYZPRUWDMLOIIJ-SOMBMTDKSA-N
XLogP4.81
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R)-4-[6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973858
(2R,6S)-4-(6-prop-2-ynoxy-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973838
4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973819
(1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23307052
(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99721305
3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60790908
(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 168973697
4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2883045
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4090994
(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
(1S,2S,6R,7R)-4-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1379559

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 168973870) is (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1nc2ccc(Oc3cccc(C(F)(F)F)n3)cc2s1.
What is the InChIKey of (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AYZPRUWDMLOIIJ-SOMBMTDKSA-N. The full InChI is InChI=1S/C22H14F3N3O3S/c23-22(24,25)15-2-1-3-16(27-15)31-12-6-7-13-14(9-12)32-21(26-13)28-19(29)17-10-4-5-11(8-10)18(17)20(28)30/h1-7,9-11,17-18H,8H2/t10?,11?,17-,18+.
What are the key properties of (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 457.43 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 168973870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).