[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide

C120H98Br2F3I5N14O20S8 — CID 162137668

About [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide (PubChem CID 162137668) has the molecular formula C120H98Br2F3I5N14O20S8 and a molecular weight of 3164.04 g/mol. Its IUPAC name is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide.

Molecular Properties

• Compound Name: [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide
• PubChem CID: 162137668
• Molecular Formula: C120H98Br2F3I5N14O20S8
• Molecular Weight: 3164.04 g/mol
• Exact Mass: 3159.84
• IUPAC Name: [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide
• SMILES: COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
• InChI: InChI=1S/C22H17IN2O2S.C21H16IN3O3S.2C21H16IN3O2S.C20H14IN3O2S.2C7H8O3S.CHF3O3S.2BrH/c1-14-3-7-16(8-4-14)23-17-9-5-15(6-10-17)21(26)25-22-24-19-12-11-18(27-2)13-20(19)28-22;1-27-15-6-3-13(4-7-15)22-14-5-9-18(23-12-14)20(26)25-21-24-17-10-8-16(28-2)11-19(17)29-21;2*1-13-3-5-14(6-4-13)22-15-7-9-18(23-12-15)20(26)25-21-24-17-10-8-16(27-2)11-19(17)28-21;1-26-15-8-10-16-18(11-15)27-20(23-16)24-19(25)17-9-7-14(12-22-17)21-13-5-3-2-4-6-13;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;;/h3-13H,1-2H3;3-12H,1-2H3;2*3-12H,1-2H3;2-12H,1H3;2*2-5H,1H3,(H,8,9,10);(H,5,6,7);2*1H
• InChIKey: SAKIWMMCDPBCAO-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 488.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3164.04
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide?

The IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide (CID 162137668) is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide.

What is the SMILES notation for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide?

The canonical SMILES for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide is COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-].

What is the InChIKey of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide?

The InChIKey is SAKIWMMCDPBCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O2S.C21H16IN3O3S.2C21H16IN3O2S.C20H14IN3O2S.2C7H8O3S.CHF3O3S.2BrH/c1-14-3-7-16(8-4-14)23-17-9-5-15(6-10-17)21(26)25-22-24-19-12-11-18(27-2)13-20(19)28-22;1-27-15-6-3-13(4-7-15)22-14-5-9-18(23-12-14)20(26)25-21-24-17-10-8-16(28-2)11-19(17)29-21;2*1-13-3-5-14(6-4-13)22-15-7-9-18(23-12-15)20(26)25-21-24-17-10-8-16(27-2)11-19(17)28-21;1-26-15-8-10-16-18(11-15)27-20(23-16)24-19(25)17-9-7-14(12-22-17)21-13-5-3-2-4-6-13;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;;/h3-13H,1-2H3;3-12H,1-2H3;2*3-12H,1-2H3;2-12H,1H3;2*2-5H,1H3,(H,8,9,10);(H,5,6,7);2*1H.

What are the key properties of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide?

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide has a molecular weight of 3164.04 g/mol, XLogP of 2.80, 28 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium;bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;dibromide is sourced from PubChem (CID 162137668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).