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

C124H100Br2F6I4N10O22S9 — CID 159133091

IUPAC[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
SMILESCOc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4ccc(C)cc4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C27H20N2O2S2.3C22H17IN2O3S.C22H17IN2O2S.C7H8O3S.2CHF3O3S.2BrH/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;3*1-27-17-8-6-15(7-9-17)23-16-5-3-4-14(12-16)21(26)25-22-24-19-11-10-18(28-2)13-20(19)29-22;1-14-6-8-16(9-7-14)23-17-5-3-4-15(12-17)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2-18H,1H3;3*3-13H,1-2H3;3-13H,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H
InChIKeyQPRYQJFYEMILCI-UHFFFAOYSA-N
MW3152.23 g/mol
LogP8.74
Rot. Bonds30

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

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide (PubChem CID 159133091) has the molecular formula C124H100Br2F6I4N10O22S9 and a molecular weight of 3152.23 g/mol. Its IUPAC name is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide.

Molecular Properties

Compound Name[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
PubChem CID159133091
Molecular FormulaC124H100Br2F6I4N10O22S9
Molecular Weight3152.23 g/mol
Exact Mass3147.89
IUPAC Name[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
SMILESCOc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4ccc(C)cc4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C27H20N2O2S2.3C22H17IN2O3S.C22H17IN2O2S.C7H8O3S.2CHF3O3S.2BrH/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;3*1-27-17-8-6-15(7-9-17)23-16-5-3-4-14(12-16)21(26)25-22-24-19-11-10-18(28-2)13-20(19)29-22;1-14-6-8-16(9-7-14)23-17-5-3-4-15(12-17)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2-18H,1H3;3*3-13H,1-2H3;3-13H,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H
InChIKeyQPRYQJFYEMILCI-UHFFFAOYSA-N
XLogP8.74
TPSA455.39 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003152.23
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
The IUPAC name of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide (CID 159133091) is [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide.
What is the SMILES notation for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
The canonical SMILES for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide is COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4ccc(C)cc4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.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]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
The InChIKey is QPRYQJFYEMILCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2S2.3C22H17IN2O3S.C22H17IN2O2S.C7H8O3S.2CHF3O3S.2BrH/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;3*1-27-17-8-6-15(7-9-17)23-16-5-3-4-14(12-16)21(26)25-22-24-19-11-10-18(28-2)13-20(19)29-22;1-14-6-8-16(9-7-14)23-17-5-3-4-15(12-17)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2-18H,1H3;3*3-13H,1-2H3;3-13H,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H.
What are the key properties of [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide has a molecular weight of 3152.23 g/mol, XLogP of 8.74, 30 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium;tris([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methoxyphenyl)iodanium);[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(4-methylphenyl)iodanium;4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide is sourced from PubChem (CID 159133091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).