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3NA

Summary
Name:{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID
Synonyms:3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-ACETIC ACID
Formula:C18 H11 F3 N2 O2 S
Formal charge:0
Formula weight:376.352 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
OpenEye OEToolkits1.5.02-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)Cn2c1ccccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3
SMILES_CANONICALCACTVS3.341OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14
SMILESCACTVS3.341OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
InChIInChI1.03InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
InChIKeyInChI1.03KYHVTMFADJNSGS-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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