[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate
C52H47F3I2N8O11S5 — CID 159271367
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H26IN5O4S.C18H12IN3OS2.C7H8O3S.CHF3O3S/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3;1-11-4-6-13-15(9-11)25-18(21-13)22-17(23)14-7-5-12(10-20-14)19-16-3-2-8-24-16;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7/h6-15H,5,16H2,1-4H3;2-10H,1H3;2-5H,1H3,(H,8,9,10);(H,5,6,7)
InChIKeyOFYGKEJMGYAVIX-UHFFFAOYSA-N
MW1431.13 g/mol
LogP3.96
Rot. Bonds14
About [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate
[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate (PubChem CID 159271367) has the molecular formula C52H47F3I2N8O11S5 and a molecular weight of 1431.13 g/mol. Its IUPAC name is [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate |
|---|---|
| PubChem CID | 159271367 |
| Molecular Formula | C52H47F3I2N8O11S5 |
| Molecular Weight | 1431.13 g/mol |
| Exact Mass | 1430.00 |
| IUPAC Name | [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate |
| SMILES | CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F |
| InChI | InChI=1S/C26H26IN5O4S.C18H12IN3OS2.C7H8O3S.CHF3O3S/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3;1-11-4-6-13-15(9-11)25-18(21-13)22-17(23)14-7-5-12(10-20-14)19-16-3-2-8-24-16;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7/h6-15H,5,16H2,1-4H3;2-10H,1H3;2-5H,1H3,(H,8,9,10);(H,5,6,7) |
| InChIKey | OFYGKEJMGYAVIX-UHFFFAOYSA-N |
| XLogP | 3.96 |
| TPSA | 266.17 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1431.13 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate?
The IUPAC name of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate (CID 159271367) is [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate.
What is the SMILES notation for [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate?
The canonical SMILES for [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate is CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate?
The InChIKey is OFYGKEJMGYAVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN5O4S.C18H12IN3OS2.C7H8O3S.CHF3O3S/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3;1-11-4-6-13-15(9-11)25-18(21-13)22-17(23)14-7-5-12(10-20-14)19-16-3-2-8-24-16;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7/h6-15H,5,16H2,1-4H3;2-10H,1H3;2-5H,1H3,(H,8,9,10);(H,5,6,7).
What are the key properties of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate?
[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate has a molecular weight of 1431.13 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;4-methylbenzenesulfonate;[6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-thiophen-2-yliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 159271367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159271367 — identifiers, structure, computed properties (public domain)
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