(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

C19H14N2O3S — CID 168973838

IUPAC(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
SMILESC#CCOc1ccc2nc(N3C(=O)[C@@H]4C5C=CC(C5)[C@@H]4C3=O)sc2c1
InChIInChI=1S/C19H14N2O3S/c1-2-7-24-12-5-6-13-14(9-12)25-19(20-13)21-17(22)15-10-3-4-11(8-10)16(15)18(21)23/h1,3-6,9-11,15-16H,7-8H2/t10?,11?,15-,16+
InChIKeyYKRQHJIGEHPYAG-YOZJYKESSA-N
MW350.40 g/mol
LogP2.62
Rot. Bonds3

About (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

(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 (PubChem CID 168973838) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168973838
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name(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
SMILESC#CCOc1ccc2nc(N3C(=O)[C@@H]4C5C=CC(C5)[C@@H]4C3=O)sc2c1
InChIInChI=1S/C19H14N2O3S/c1-2-7-24-12-5-6-13-14(9-12)25-19(20-13)21-17(22)15-10-3-4-11(8-10)16(15)18(21)23/h1,3-6,9-11,15-16H,7-8H2/t10?,11?,15-,16+
InChIKeyYKRQHJIGEHPYAG-YOZJYKESSA-N
XLogP2.62
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973819
(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-[[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
(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
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
(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
3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60790908
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
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-oxazolidin-2-one
CID 11837258
(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758665

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCOc1ccc2nc(N3C(=O)[C@@H]4C5C=CC(C5)[C@@H]4C3=O)sc2c1.
What is the InChIKey of (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?
The InChIKey is YKRQHJIGEHPYAG-YOZJYKESSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-2-7-24-12-5-6-13-14(9-12)25-19(20-13)21-17(22)15-10-3-4-11(8-10)16(15)18(21)23/h1,3-6,9-11,15-16H,7-8H2/t10?,11?,15-,16+.
What are the key properties of (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?
(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 has a molecular weight of 350.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168973838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).