[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide

C136H120BrF3I4N20O31S9 — CID 158159966

IUPAC[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide
SMILESCCOCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C23H20IN3O3S.3C22H18IN3O3S.2C16H14N4O5S.2C7H8O3S.CHF3O3S.BrH/c1-3-29-14-30-18-9-11-19-21(12-18)31-23(26-19)27-22(28)20-10-8-17(13-25-20)24-16-6-4-15(2)5-7-16;3*1-2-28-14-29-17-9-11-18-20(12-17)30-22(25-18)26-21(27)19-10-8-16(13-24-19)23-15-6-4-3-5-7-15;1-2-24-9-25-11-4-6-12-14(7-11)26-16(18-12)19-15(21)13-5-3-10(8-17-13)20(22)23;1-2-24-9-25-11-3-4-12-14(8-11)26-16(18-12)19-15(21)13-7-10(20(22)23)5-6-17-13;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;/h4-13H,3,14H2,1-2H3;3*3-13H,2,14H2,1H3;2*3-8H,2,9H2,1H3,(H,18,19,21);2*2-5H,1H3,(H,8,9,10);(H,5,6,7);1H
InChIKeyGRXRHBRDUKKWRD-UHFFFAOYSA-N
MW3463.68 g/mol
LogP11.39
Rot. Bonds48

About [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide

[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide (PubChem CID 158159966) has the molecular formula C136H120BrF3I4N20O31S9 and a molecular weight of 3463.68 g/mol. Its IUPAC name is [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide.

Molecular Properties

Compound Name[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide
PubChem CID158159966
Molecular FormulaC136H120BrF3I4N20O31S9
Molecular Weight3463.68 g/mol
Exact Mass3460.12
IUPAC Name[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide
SMILESCCOCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C23H20IN3O3S.3C22H18IN3O3S.2C16H14N4O5S.2C7H8O3S.CHF3O3S.BrH/c1-3-29-14-30-18-9-11-19-21(12-18)31-23(26-19)27-22(28)20-10-8-17(13-25-20)24-16-6-4-15(2)5-7-16;3*1-2-28-14-29-17-9-11-18-20(12-17)30-22(25-18)26-21(27)19-10-8-16(13-24-19)23-15-6-4-3-5-7-15;1-2-24-9-25-11-4-6-12-14(7-11)26-16(18-12)19-15(21)13-5-3-10(8-17-13)20(22)23;1-2-24-9-25-11-3-4-12-14(8-11)26-16(18-12)19-15(21)13-7-10(20(22)23)5-6-17-13;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;/h4-13H,3,14H2,1-2H3;3*3-13H,2,14H2,1H3;2*3-8H,2,9H2,1H3,(H,18,19,21);2*2-5H,1H3,(H,8,9,10);(H,5,6,7);1H
InChIKeyGRXRHBRDUKKWRD-UHFFFAOYSA-N
XLogP11.39
TPSA697.92 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds48
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003463.68
LogP ≤ 511.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
The IUPAC name of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide (CID 158159966) is [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide.
What is the SMILES notation for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
The canonical SMILES for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide is CCOCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccccc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-].
What is the InChIKey of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
The InChIKey is GRXRHBRDUKKWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O3S.3C22H18IN3O3S.2C16H14N4O5S.2C7H8O3S.CHF3O3S.BrH/c1-3-29-14-30-18-9-11-19-21(12-18)31-23(26-19)27-22(28)20-10-8-17(13-25-20)24-16-6-4-15(2)5-7-16;3*1-2-28-14-29-17-9-11-18-20(12-17)30-22(25-18)26-21(27)19-10-8-16(13-24-19)23-15-6-4-3-5-7-15;1-2-24-9-25-11-4-6-12-14(7-11)26-16(18-12)19-15(21)13-5-3-10(8-17-13)20(22)23;1-2-24-9-25-11-3-4-12-14(8-11)26-16(18-12)19-15(21)13-7-10(20(22)23)5-6-17-13;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;/h4-13H,3,14H2,1-2H3;3*3-13H,2,14H2,1H3;2*3-8H,2,9H2,1H3,(H,18,19,21);2*2-5H,1H3,(H,8,9,10);(H,5,6,7);1H.
What are the key properties of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide has a molecular weight of 3463.68 g/mol, XLogP of 11.39, 48 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-phenyliodanium);N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-nitropyridine-2-carboxamide;N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide is sourced from PubChem (CID 158159966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).