6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide

C101H82Br2F6I3N13O19S9 — CID 160616205

IUPAC6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide
SMILESCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc(Br)n3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([N+](C)(C)C)n3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/2C21H15IN2O2S.C19H13IN2O2S2.C17H18N4O2S.C14H10BrN3O2S.C7H8O3S.2CHF3O3S.BrH/c2*1-26-17-11-12-18-19(13-17)27-21(23-18)24-20(25)14-7-9-16(10-8-14)22-15-5-3-2-4-6-15;1-24-14-7-8-15-16(11-14)26-19(21-15)22-18(23)12-4-2-5-13(10-12)20-17-6-3-9-25-17;1-21(2,3)15-7-5-6-13(18-15)16(22)20-17-19-12-9-8-11(23-4)10-14(12)24-17;1-20-8-5-6-9-11(7-8)21-14(17-9)18-13(19)10-3-2-4-12(15)16-10;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h2*2-13H,1H3;2-11H,1H3;5-10H,1-4H3;2-7H,1H3,(H,17,18,19);2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H
InChIKeyYTTLTSAQYKYQMV-UHFFFAOYSA-N
MW2724.95 g/mol
LogP9.99
Rot. Bonds23

About 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide

6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide (PubChem CID 160616205) has the molecular formula C101H82Br2F6I3N13O19S9 and a molecular weight of 2724.95 g/mol. Its IUPAC name is 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide.

Molecular Properties

Compound Name6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide
PubChem CID160616205
Molecular FormulaC101H82Br2F6I3N13O19S9
Molecular Weight2724.95 g/mol
Exact Mass2720.87
IUPAC Name6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide
SMILESCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc(Br)n3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([N+](C)(C)C)n3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/2C21H15IN2O2S.C19H13IN2O2S2.C17H18N4O2S.C14H10BrN3O2S.C7H8O3S.2CHF3O3S.BrH/c2*1-26-17-11-12-18-19(13-17)27-21(23-18)24-20(25)14-7-9-16(10-8-14)22-15-5-3-2-4-6-15;1-24-14-7-8-15-16(11-14)26-19(21-15)22-18(23)12-4-2-5-13(10-12)20-17-6-3-9-25-17;1-21(2,3)15-7-5-6-13(18-15)16(22)20-17-19-12-9-8-11(23-4)10-14(12)24-17;1-20-8-5-6-9-11(7-8)21-14(17-9)18-13(19)10-3-2-4-12(15)16-10;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h2*2-13H,1H3;2-11H,1H3;5-10H,1-4H3;2-7H,1H3,(H,17,18,19);2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H
InChIKeyYTTLTSAQYKYQMV-UHFFFAOYSA-N
XLogP9.99
TPSA453.48 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002724.95
LogP ≤ 59.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide?
The IUPAC name of 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide (CID 160616205) is 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide.
What is the SMILES notation for 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide?
The canonical SMILES for 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide is COc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc(Br)n3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([N+](C)(C)C)n3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].
What is the InChIKey of 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide?
The InChIKey is YTTLTSAQYKYQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15IN2O2S.C19H13IN2O2S2.C17H18N4O2S.C14H10BrN3O2S.C7H8O3S.2CHF3O3S.BrH/c2*1-26-17-11-12-18-19(13-17)27-21(23-18)24-20(25)14-7-9-16(10-8-14)22-15-5-3-2-4-6-15;1-24-14-7-8-15-16(11-14)26-19(21-15)22-18(23)12-4-2-5-13(10-12)20-17-6-3-9-25-17;1-21(2,3)15-7-5-6-13(18-15)16(22)20-17-19-12-9-8-11(23-4)10-14(12)24-17;1-20-8-5-6-9-11(7-8)21-14(17-9)18-13(19)10-3-2-4-12(15)16-10;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h2*2-13H,1H3;2-11H,1H3;5-10H,1-4H3;2-7H,1H3,(H,17,18,19);2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H.
What are the key properties of 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide?
6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide has a molecular weight of 2724.95 g/mol, XLogP of 9.99, 23 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxamide;bis([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-phenyliodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-2-pyridinyl]-trimethylazanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);bromide is sourced from PubChem (CID 160616205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).