BY8

(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

Created: 2017-10-31
Last modified:  2018-05-02

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count53
Aromatic Bond Count11
2D diagram of BY8
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Chemical Component Summary

Name(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
FormulaC23 H21 N O3 S
Molecular Weight391.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O)=O)c5ccccc15
SMILESOpenEye OEToolkits2.0.6Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O
Canonical SMILESCACTVS3.385 Cc1ccc(CC2=CC(=O)N3[C@@H](CSC3=C2C4CC4)C(O)=O)c5ccccc15
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O
InChIInChI1.03 InChI=1S/C23H21NO3S/c1-13-6-7-15(18-5-3-2-4-17(13)18)10-16-11-20(25)24-19(23(26)27)12-28-22(24)21(16)14-8-9-14/h2-7,11,14,19H,8-10,12H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyInChI1.03 XQPUCYFOBBJYCO-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 117697069
ChEMBL CHEMBL4216809