(2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole

C102H104N9O11S7+ — CID 158422156

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole
SMILESCN1C(=Cc2cc[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](CCCCCC(=O)[O-])c3ccccc23)Sc2ccccc21.CSc1nc2ccccc2s1.CSc1sc2ccccc2[n+]1C.Cc1cc[n+](CCCCCC(=O)[O-])c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccnc2ccccc12
InChIInChI=1S/C28H28N3O4S.C24H24N2O2S.C16H19NO2.C10H9N.C9H10NS2.C8H7NS2.C7H8O3S/c1-29-23-11-6-7-12-24(23)36-27(29)19-20-16-18-30(22-10-5-4-9-21(20)22)17-8-2-3-13-28(34)35-31-25(32)14-15-26(31)33;1-25-21-11-6-7-12-22(21)29-23(25)17-18-14-16-26(15-8-2-3-13-24(27)28)20-10-5-4-9-19(18)20;1-13-10-12-17(11-6-2-3-9-16(18)19)15-8-5-4-7-14(13)15;1-8-6-7-11-10-5-3-2-4-9(8)10;1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-12,16,18-19H,2-3,8,13-15,17H2,1H3;4-7,9-12,14,16-17H,2-3,8,13,15H2,1H3;4-5,7-8,10,12H,2-3,6,9,11H2,1H3;2-7H,1H3;3-6H,1-2H3;2-5H,1H3;2-5H,1H3,(H,8,9,10)/q+1;;;;+1;;/p-1
InChIKeyIMFYZIVTNNVHEP-UHFFFAOYSA-M
MW1856.47 g/mol
LogP19.47
Rot. Bonds24

About (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole

(2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole (PubChem CID 158422156) has the molecular formula C102H104N9O11S7+ and a molecular weight of 1856.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole
PubChem CID158422156
Molecular FormulaC102H104N9O11S7+
Molecular Weight1856.47 g/mol
Exact Mass1854.59
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole
SMILESCN1C(=Cc2cc[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](CCCCCC(=O)[O-])c3ccccc23)Sc2ccccc21.CSc1nc2ccccc2s1.CSc1sc2ccccc2[n+]1C.Cc1cc[n+](CCCCCC(=O)[O-])c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccnc2ccccc12
InChIInChI=1S/C28H28N3O4S.C24H24N2O2S.C16H19NO2.C10H9N.C9H10NS2.C8H7NS2.C7H8O3S/c1-29-23-11-6-7-12-24(23)36-27(29)19-20-16-18-30(22-10-5-4-9-21(20)22)17-8-2-3-13-28(34)35-31-25(32)14-15-26(31)33;1-25-21-11-6-7-12-22(21)29-23(25)17-18-14-16-26(15-8-2-3-13-24(27)28)20-10-5-4-9-19(18)20;1-13-10-12-17(11-6-2-3-9-16(18)19)15-8-5-4-7-14(13)15;1-8-6-7-11-10-5-3-2-4-9(8)10;1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-12,16,18-19H,2-3,8,13-15,17H2,1H3;4-7,9-12,14,16-17H,2-3,8,13,15H2,1H3;4-5,7-8,10,12H,2-3,6,9,11H2,1H3;2-7H,1H3;3-6H,1-2H3;2-5H,1H3;2-5H,1H3,(H,8,9,10)/q+1;;;;+1;;/p-1
InChIKeyIMFYZIVTNNVHEP-UHFFFAOYSA-M
XLogP19.47
TPSA248.92 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001856.47
LogP ≤ 519.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole (CID 158422156) is (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole is CN1C(=Cc2cc[n+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](CCCCCC(=O)[O-])c3ccccc23)Sc2ccccc21.CSc1nc2ccccc2s1.CSc1sc2ccccc2[n+]1C.Cc1cc[n+](CCCCCC(=O)[O-])c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccnc2ccccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is IMFYZIVTNNVHEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N3O4S.C24H24N2O2S.C16H19NO2.C10H9N.C9H10NS2.C8H7NS2.C7H8O3S/c1-29-23-11-6-7-12-24(23)36-27(29)19-20-16-18-30(22-10-5-4-9-21(20)22)17-8-2-3-13-28(34)35-31-25(32)14-15-26(31)33;1-25-21-11-6-7-12-22(21)29-23(25)17-18-14-16-26(15-8-2-3-13-24(27)28)20-10-5-4-9-19(18)20;1-13-10-12-17(11-6-2-3-9-16(18)19)15-8-5-4-7-14(13)15;1-8-6-7-11-10-5-3-2-4-9(8)10;1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-12,16,18-19H,2-3,8,13-15,17H2,1H3;4-7,9-12,14,16-17H,2-3,8,13,15H2,1H3;4-5,7-8,10,12H,2-3,6,9,11H2,1H3;2-7H,1H3;3-6H,1-2H3;2-5H,1H3;2-5H,1H3,(H,8,9,10)/q+1;;;;+1;;/p-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole?
(2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 1856.47 g/mol, XLogP of 19.47, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;4-methylbenzenesulfonate;6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylquinoline;6-(4-methylquinolin-1-ium-1-yl)hexanoate;2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 158422156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).