C2Q

[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

Created: 2017-11-08
Last modified:  2018-05-02

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Chemical Details

Formal Charge1
Atom Count51
Chiral Atom Count1
Bond Count54
Aromatic Bond Count11
2D diagram of C2Q
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Chemical Component Summary

Name[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
Systematic Name (OpenEye OEToolkits)[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
FormulaC22 H23 N2 O3 S
Molecular Weight395.495
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O
SMILESOpenEye OEToolkits2.0.6Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O
Canonical SMILESCACTVS3.385 C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[NH+](C)C)C(=O)O
InChIInChI1.03 InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1
InChIKeyInChI1.03 JKRFTQGEDGJQEE-SFHVURJKSA-O

Related Resource References

Resource NameReference
PubChem 137349044