methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate

C119H93F3N14O20S9 — CID 162057318

IUPACmethanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate
SMILESCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])n3)sc2c1.C[O-].Cc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/3C27H20N2O2S2.2C14H10N4O4S.C7H8O3S.C2HF3O2.CH3O/c3*1-31-20-14-17-24-25(18-20)32-27(28-24)29-26(30)19-12-15-23(16-13-19)33(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-22-9-2-3-10-12(7-9)23-14(16-10)17-13(19)11-6-8(18(20)21)4-5-15-11;1-22-8-5-6-9-11(7-8)23-14(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;1-2/h3*2-18H,1H3;2*2-7H,1H3,(H,16,17,19);2-5H,1H3,(H,8,9,10);(H,6,7);1H3/q;;;;;;;-1/p+1
InChIKeyGNFZYXSHXXDMQI-UHFFFAOYSA-O
MW2384.73 g/mol
LogP24.85
Rot. Bonds27

About methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate

methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate (PubChem CID 162057318) has the molecular formula C119H93F3N14O20S9 and a molecular weight of 2384.73 g/mol. Its IUPAC name is methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate
PubChem CID162057318
Molecular FormulaC119H93F3N14O20S9
Molecular Weight2384.73 g/mol
Exact Mass2382.41
IUPAC Namemethanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate
SMILESCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])n3)sc2c1.C[O-].Cc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/3C27H20N2O2S2.2C14H10N4O4S.C7H8O3S.C2HF3O2.CH3O/c3*1-31-20-14-17-24-25(18-20)32-27(28-24)29-26(30)19-12-15-23(16-13-19)33(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-22-9-2-3-10-12(7-9)23-14(16-10)17-13(19)11-6-8(18(20)21)4-5-15-11;1-22-8-5-6-9-11(7-8)23-14(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;1-2/h3*2-18H,1H3;2*2-7H,1H3,(H,16,17,19);2-5H,1H3,(H,8,9,10);(H,6,7);1H3/q;;;;;;;-1/p+1
InChIKeyGNFZYXSHXXDMQI-UHFFFAOYSA-O
XLogP24.85
TPSA488.55 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002384.73
LogP ≤ 524.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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'}

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Frequently Asked Questions

What is the IUPAC name of methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate?
The IUPAC name of methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate (CID 162057318) is methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate.
What is the SMILES notation for methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate?
The canonical SMILES for methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate is COc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([S+](c4ccccc4)c4ccccc4)cc3)sc2c1.COc1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])n3)sc2c1.C[O-].Cc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate?
The InChIKey is GNFZYXSHXXDMQI-UHFFFAOYSA-O. The full InChI is InChI=1S/3C27H20N2O2S2.2C14H10N4O4S.C7H8O3S.C2HF3O2.CH3O/c3*1-31-20-14-17-24-25(18-20)32-27(28-24)29-26(30)19-12-15-23(16-13-19)33(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-22-9-2-3-10-12(7-9)23-14(16-10)17-13(19)11-6-8(18(20)21)4-5-15-11;1-22-8-5-6-9-11(7-8)23-14(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;1-2/h3*2-18H,1H3;2*2-7H,1H3,(H,16,17,19);2-5H,1H3,(H,8,9,10);(H,6,7);1H3/q;;;;;;;-1/p+1.
What are the key properties of methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate?
methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate has a molecular weight of 2384.73 g/mol, XLogP of 24.85, 27 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methanolate;tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-diphenylsulfanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitropyridine-2-carboxamide;N-(6-methoxy-1,3-benzothiazol-2-yl)-6-nitropyridine-2-carboxamide;4-methylbenzenesulfonate;2,2,2-trifluoroacetate is sourced from PubChem (CID 162057318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).