(4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide

C127H98BrF6IN12O16S10 — CID 157094064

IUPAC(4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide
SMILESCOc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(C)cc4s3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])n3)sc2c1.O=C([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/3C27H20N2OS2.C22H17IN2O2S.C14H10N4O3S.C7H8O3S.C2HF3O2.CHF3O3S.BrH/c3*1-19-12-17-24-25(18-19)31-27(28-24)29-26(30)20-13-15-23(16-14-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-4-3-5-17(13-15)23-16-7-9-18(27-2)10-8-16;1-8-5-6-9-11(7-8)22-14(16-9)17-13(19)10-3-2-4-12(15-10)18(20)21;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7;/h3*2-18H,1H3;3-13H,1-2H3;2-7H,1H3,(H,16,17,19);2-5H,1H3,(H,8,9,10);(H,6,7);(H,5,6,7);1H
InChIKeyGACGSFXYJNIBCX-UHFFFAOYSA-N
MW2689.71 g/mol
LogP23.26
Rot. Bonds24

About (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide

(4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide (PubChem CID 157094064) has the molecular formula C127H98BrF6IN12O16S10 and a molecular weight of 2689.71 g/mol. Its IUPAC name is (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide.

Molecular Properties

Compound Name(4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide
PubChem CID157094064
Molecular FormulaC127H98BrF6IN12O16S10
Molecular Weight2689.71 g/mol
Exact Mass2686.26
IUPAC Name(4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide
SMILESCOc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(C)cc4s3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])n3)sc2c1.O=C([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/3C27H20N2OS2.C22H17IN2O2S.C14H10N4O3S.C7H8O3S.C2HF3O2.CHF3O3S.BrH/c3*1-19-12-17-24-25(18-19)31-27(28-24)29-26(30)20-13-15-23(16-14-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-4-3-5-17(13-15)23-16-7-9-18(27-2)10-8-16;1-8-5-6-9-11(7-8)22-14(16-9)17-13(19)10-3-2-4-12(15-10)18(20)21;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7;/h3*2-18H,1H3;3-13H,1-2H3;2-7H,1H3,(H,16,17,19);2-5H,1H3,(H,8,9,10);(H,6,7);(H,5,6,7);1H
InChIKeyGACGSFXYJNIBCX-UHFFFAOYSA-N
XLogP23.26
TPSA429.74 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002689.71
LogP ≤ 523.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide?
The IUPAC name of (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide (CID 157094064) is (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide.
What is the SMILES notation for (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide?
The canonical SMILES for (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide is COc1ccc([I+]c2cccc(C(=O)Nc3nc4ccc(C)cc4s3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.Cc1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])n3)sc2c1.O=C([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].
What is the InChIKey of (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide?
The InChIKey is GACGSFXYJNIBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H20N2OS2.C22H17IN2O2S.C14H10N4O3S.C7H8O3S.C2HF3O2.CHF3O3S.BrH/c3*1-19-12-17-24-25(18-19)31-27(28-24)29-26(30)20-13-15-23(16-14-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-4-3-5-17(13-15)23-16-7-9-18(27-2)10-8-16;1-8-5-6-9-11(7-8)22-14(16-9)17-13(19)10-3-2-4-12(15-10)18(20)21;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7;/h3*2-18H,1H3;3-13H,1-2H3;2-7H,1H3,(H,16,17,19);2-5H,1H3,(H,8,9,10);(H,6,7);(H,5,6,7);1H.
What are the key properties of (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide?
(4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide has a molecular weight of 2689.71 g/mol, XLogP of 23.26, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methyl-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;2,2,2-trifluoroacetate;trifluoromethanesulfonate;bromide is sourced from PubChem (CID 157094064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).