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

C119H97Br2F3I5N15O15S8 — CID 160789504

IUPAC(4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide
SMILESCOc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C21H16IN3O2S.3C21H16IN3OS.C20H14IN3OS.2C7H8O3S.CHF3O3S.2BrH/c1-13-3-9-17-19(11-13)28-21(24-17)25-20(26)18-10-6-15(12-23-18)22-14-4-7-16(27-2)8-5-14;3*1-13-3-6-15(7-4-13)22-16-8-10-18(23-12-16)20(26)25-21-24-17-9-5-14(2)11-19(17)27-21;1-13-7-9-16-18(11-13)26-20(23-16)24-19(25)17-10-8-15(12-22-17)21-14-5-3-2-4-6-14;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;;/h3-12H,1-2H3;3*3-12H,1-2H3;2-12H,1H3;2*2-5H,1H3,(H,8,9,10);(H,5,6,7);2*1H
InChIKeyHXBCFJSFAUJWFE-UHFFFAOYSA-N
MW3085.03 g/mol
LogP3.69
Rot. Bonds23

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

(4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide (PubChem CID 160789504) has the molecular formula C119H97Br2F3I5N15O15S8 and a molecular weight of 3085.03 g/mol. Its IUPAC name is (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide.

Molecular Properties

Compound Name(4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide
PubChem CID160789504
Molecular FormulaC119H97Br2F3I5N15O15S8
Molecular Weight3085.03 g/mol
Exact Mass3080.86
IUPAC Name(4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide
SMILESCOc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/C21H16IN3O2S.3C21H16IN3OS.C20H14IN3OS.2C7H8O3S.CHF3O3S.2BrH/c1-13-3-9-17-19(11-13)28-21(24-17)25-20(26)18-10-6-15(12-23-18)22-14-4-7-16(27-2)8-5-14;3*1-13-3-6-15(7-4-13)22-16-8-10-18(23-12-16)20(26)25-21-24-17-9-5-14(2)11-19(17)27-21;1-13-7-9-16-18(11-13)26-20(23-16)24-19(25)17-10-8-15(12-22-17)21-14-5-3-2-4-6-14;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;;/h3-12H,1-2H3;3*3-12H,1-2H3;2-12H,1H3;2*2-5H,1H3,(H,8,9,10);(H,5,6,7);2*1H
InChIKeyHXBCFJSFAUJWFE-UHFFFAOYSA-N
XLogP3.69
TPSA455.23 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms167
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003085.03
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

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'}

Analyze (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide?
The IUPAC name of (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide (CID 160789504) is (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide.
What is the SMILES notation for (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide?
The canonical SMILES for (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide is COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)nc2)cc1.Cc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-].
What is the InChIKey of (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide?
The InChIKey is HXBCFJSFAUJWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3O2S.3C21H16IN3OS.C20H14IN3OS.2C7H8O3S.CHF3O3S.2BrH/c1-13-3-9-17-19(11-13)28-21(24-17)25-20(26)18-10-6-15(12-23-18)22-14-4-7-16(27-2)8-5-14;3*1-13-3-6-15(7-4-13)22-16-8-10-18(23-12-16)20(26)25-21-24-17-9-5-14(2)11-19(17)27-21;1-13-7-9-16-18(11-13)26-20(23-16)24-19(25)17-10-8-15(12-22-17)21-14-5-3-2-4-6-14;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;;/h3-12H,1-2H3;3*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-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide?
(4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide has a molecular weight of 3085.03 g/mol, XLogP of 3.69, 23 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium;bis(4-methylbenzenesulfonate);tris([6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-phenyliodanium;trifluoromethanesulfonate;dibromide is sourced from PubChem (CID 160789504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).