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1,3-benzothiazol-2-ylmethyl 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate

1,3-benzothiazol-2-ylmethyl 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate

Systemtic Name:1,3-benzothiazol-2-ylmethyl 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate
Openeye Name:1,3-benzothiazol-2-ylmethyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CAS Name:2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid 1,3-benzothiazol-2-ylmethyl ester
IUPAC Name:1,3-benzothiazol-2-ylmethyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
Traditional Name:2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid 1,3-benzothiazol-2-ylmethyl ester
Formula: C20H22BrNO2S
MolecularWeight: 420.36318
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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)OCC4=NC5=CC=CC=C5S4


Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Br)CC(=O)OCC4=NC5=CC=CC=C5S4


InChI

InChI=1S/C20H22BrNO2S/c21-20-8-13-5-14(9-20)7-19(6-13,12-20)10-18(23)24-11-17-22-15-3-1-2-4-16(15)25-17/h1-4,13-14H,5-12H2/t13-,14+,19?,20?


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