tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide

C120H96BrF6I5N10O22S11 — CID 159465569

IUPACtris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide
SMILESCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.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/3C22H17IN2O2S.2C19H13IN2O2S2.2C7H8O3S.2CHF3O3S.BrH/c3*1-14-4-3-5-17(12-14)23-16-8-6-15(7-9-16)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;2*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;2*1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h3*3-13H,1-2H3;2*2-11H,1H3;2*2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H
InChIKeyREOLRHQPBXURAZ-UHFFFAOYSA-N
MW3211.28 g/mol
LogP8.38
Rot. Bonds27

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

tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide (PubChem CID 159465569) has the molecular formula C120H96BrF6I5N10O22S11 and a molecular weight of 3211.28 g/mol. Its IUPAC name is tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide.

Molecular Properties

Compound Nametris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide
PubChem CID159465569
Molecular FormulaC120H96BrF6I5N10O22S11
Molecular Weight3211.28 g/mol
Exact Mass3207.79
IUPAC Nametris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide
SMILESCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.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/3C22H17IN2O2S.2C19H13IN2O2S2.2C7H8O3S.2CHF3O3S.BrH/c3*1-14-4-3-5-17(12-14)23-16-8-6-15(7-9-16)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;2*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;2*1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h3*3-13H,1-2H3;2*2-11H,1H3;2*2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H
InChIKeyREOLRHQPBXURAZ-UHFFFAOYSA-N
XLogP8.38
TPSA484.90 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds27
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003211.28
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

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'}

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Related Compounds

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
CID 159122678
(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
CID 161474300
[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium
CID 87394436
[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate
CID 87393973
[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 157074397
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide
CID 87394550
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate
CID 158740350
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium;4-methylbenzenesulfonate
CID 87394503
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979

Frequently Asked Questions

What is the IUPAC name of tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide?
The IUPAC name of tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide (CID 159465569) is tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide.
What is the SMILES notation for tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide?
The canonical SMILES for tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide is COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4cccc(C)c4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.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 tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide?
The InChIKey is REOLRHQPBXURAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H17IN2O2S.2C19H13IN2O2S2.2C7H8O3S.2CHF3O3S.BrH/c3*1-14-4-3-5-17(12-14)23-16-8-6-15(7-9-16)21(26)25-22-24-19-11-10-18(27-2)13-20(19)28-22;2*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;2*1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h3*3-13H,1-2H3;2*2-11H,1H3;2*2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H.
What are the key properties of tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide?
tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide has a molecular weight of 3211.28 g/mol, XLogP of 8.38, 27 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide is sourced from PubChem (CID 159465569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).