4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate

C99H76F6N18O21S8 — CID 158636244

IUPAC4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate
SMILESCOc1ccc2nc(N)sc2c1.COc1ccc2nc(N)sc2c1.COc1ccc2nc(NC(=O)c3cc(F)ccn3)sc2c1.COc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([18F])cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.O=C(O)c1cc(F)ccn1.O=C(O)c1cc([N+](=O)[O-])ccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H20N2O2S2.C15H11FN2O2S.C14H10FN3O2S.C14H10N4O4S.2C8H8N2OS.C6H4FNO2.C6H4N2O4.CHF3O3S/c1-31-20-14-17-24-25(18-20)32-27(28-24)29-26(30)19-12-15-23(16-13-19)33(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-20-11-6-7-12-13(8-11)21-15(17-12)18-14(19)9-2-4-10(16)5-3-9;1-20-9-2-3-10-12(7-9)21-14(17-10)18-13(19)11-6-8(15)4-5-16-11;1-22-9-2-3-10-12(7-9)23-14(16-10)17-13(19)11-6-8(18(20)21)4-5-15-11;2*1-11-5-2-3-6-7(4-5)12-8(9)10-6;7-4-1-2-8-5(3-4)6(9)10;9-6(10)5-3-4(8(11)12)1-2-7-5;2-1(3,4)8(5,6)7/h2-18H,1H3;2-8H,1H3,(H,17,18,19);2-7H,1H3,(H,17,18,19);2-7H,1H3,(H,16,17,19);2*2-4H,1H3,(H2,9,10);1-3H,(H,9,10);1-3H,(H,9,10);(H,5,6,7)/i;16-1;;;;;;;
InChIKeyHZUQFWIFPKWQET-DPJRAHFSSA-N
MW2223.33 g/mol
LogP21.73
Rot. Bonds21

About 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate

4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate (PubChem CID 158636244) has the molecular formula C99H76F6N18O21S8 and a molecular weight of 2223.33 g/mol. Its IUPAC name is 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate
PubChem CID158636244
Molecular FormulaC99H76F6N18O21S8
Molecular Weight2223.33 g/mol
Exact Mass2221.31
IUPAC Name4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate
SMILESCOc1ccc2nc(N)sc2c1.COc1ccc2nc(N)sc2c1.COc1ccc2nc(NC(=O)c3cc(F)ccn3)sc2c1.COc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([18F])cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.O=C(O)c1cc(F)ccn1.O=C(O)c1cc([N+](=O)[O-])ccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H20N2O2S2.C15H11FN2O2S.C14H10FN3O2S.C14H10N4O4S.2C8H8N2OS.C6H4FNO2.C6H4N2O4.CHF3O3S/c1-31-20-14-17-24-25(18-20)32-27(28-24)29-26(30)19-12-15-23(16-13-19)33(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-20-11-6-7-12-13(8-11)21-15(17-12)18-14(19)9-2-4-10(16)5-3-9;1-20-9-2-3-10-12(7-9)21-14(17-10)18-13(19)11-6-8(15)4-5-16-11;1-22-9-2-3-10-12(7-9)23-14(16-10)17-13(19)11-6-8(18(20)21)4-5-15-11;2*1-11-5-2-3-6-7(4-5)12-8(9)10-6;7-4-1-2-8-5(3-4)6(9)10;9-6(10)5-3-4(8(11)12)1-2-7-5;2-1(3,4)8(5,6)7/h2-18H,1H3;2-8H,1H3,(H,17,18,19);2-7H,1H3,(H,17,18,19);2-7H,1H3,(H,16,17,19);2*2-4H,1H3,(H2,9,10);1-3H,(H,9,10);1-3H,(H,9,10);(H,5,6,7)/i;16-1;;;;;;;
InChIKeyHZUQFWIFPKWQET-DPJRAHFSSA-N
XLogP21.73
TPSA570.80 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002223.33
LogP ≤ 521.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate?
The IUPAC name of 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate (CID 158636244) is 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate.
What is the SMILES notation for 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate?
The canonical SMILES for 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate is COc1ccc2nc(N)sc2c1.COc1ccc2nc(N)sc2c1.COc1ccc2nc(NC(=O)c3cc(F)ccn3)sc2c1.COc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([18F])cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.O=C(O)c1cc(F)ccn1.O=C(O)c1cc([N+](=O)[O-])ccn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate?
The InChIKey is HZUQFWIFPKWQET-DPJRAHFSSA-N. The full InChI is InChI=1S/C27H20N2O2S2.C15H11FN2O2S.C14H10FN3O2S.C14H10N4O4S.2C8H8N2OS.C6H4FNO2.C6H4N2O4.CHF3O3S/c1-31-20-14-17-24-25(18-20)32-27(28-24)29-26(30)19-12-15-23(16-13-19)33(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-20-11-6-7-12-13(8-11)21-15(17-12)18-14(19)9-2-4-10(16)5-3-9;1-20-9-2-3-10-12(7-9)21-14(17-10)18-13(19)11-6-8(15)4-5-16-11;1-22-9-2-3-10-12(7-9)23-14(16-10)17-13(19)11-6-8(18(20)21)4-5-15-11;2*1-11-5-2-3-6-7(4-5)12-8(9)10-6;7-4-1-2-8-5(3-4)6(9)10;9-6(10)5-3-4(8(11)12)1-2-7-5;2-1(3,4)8(5,6)7/h2-18H,1H3;2-8H,1H3,(H,17,18,19);2-7H,1H3,(H,17,18,19);2-7H,1H3,(H,16,17,19);2*2-4H,1H3,(H2,9,10);1-3H,(H,9,10);1-3H,(H,9,10);(H,5,6,7)/i;16-1;;;;;;;.
What are the key properties of 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate?
4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate has a molecular weight of 2223.33 g/mol, XLogP of 21.73, 21 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(18F)fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)(18F)benzamide;4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;4-fluoropyridine-2-carboxylic acid;bis(6-methoxy-1,3-benzothiazol-2-amine);[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;4-nitropyridine-2-carboxylic acid;trifluoromethanesulfonate is sourced from PubChem (CID 158636244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).