(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

C22H14F3N3O3S — CID 168973858

IUPAC(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1nc3ccc(Oc4ncccc4C(F)(F)F)cc3s1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)13-2-1-7-26-18(13)31-12-5-6-14-15(9-12)32-21(27-14)28-19(29)16-10-3-4-11(8-10)17(16)20(28)30/h1-7,9-11,16-17H,8H2/t10-,11+,16-,17+
InChIKeyWFEYUBMEVBKZBP-QFBVAWSSSA-N
MW457.43 g/mol
LogP4.81
Rot. Bonds3

About (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

(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 (PubChem CID 168973858) has the molecular formula C22H14F3N3O3S and a molecular weight of 457.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168973858
Molecular FormulaC22H14F3N3O3S
Molecular Weight457.43 g/mol
Exact Mass457.07
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1nc3ccc(Oc4ncccc4C(F)(F)F)cc3s1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)13-2-1-7-26-18(13)31-12-5-6-14-15(9-12)32-21(27-14)28-19(29)16-10-3-4-11(8-10)17(16)20(28)30/h1-7,9-11,16-17H,8H2/t10-,11+,16-,17+
InChIKeyWFEYUBMEVBKZBP-QFBVAWSSSA-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

(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
(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
(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
8-methoxy-2-sulfanylidene-3-[6-[2-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-4-one
CID 156811590
4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129106811
1-(cyclopentylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 71712749
3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60790908
(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6950417
(1R,2S,6R,7R)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308558
4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22014834
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H](C(=O)N1c1nc3ccc(Oc4ncccc4C(F)(F)F)cc3s1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is WFEYUBMEVBKZBP-QFBVAWSSSA-N. The full InChI is InChI=1S/C22H14F3N3O3S/c23-22(24,25)13-2-1-7-26-18(13)31-12-5-6-14-15(9-12)32-21(27-14)28-19(29)16-10-3-4-11(8-10)17(16)20(28)30/h1-7,9-11,16-17H,8H2/t10-,11+,16-,17+.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 168973858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).