(2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole

C57H56N4S4+2 — CID 58301316

IUPAC(2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCN1/C(=C\c2cc(SCCCCCCCCCSC3=CC(Cc4sc5ccccc5[n+]4C)c4ccccc4N3c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C57H56N4S4/c1-58-50-32-18-20-34-52(50)64-54(58)38-42-40-56(60(44-24-10-8-11-25-44)48-30-16-14-28-46(42)48)62-36-22-6-4-3-5-7-23-37-63-57-41-43(39-55-59(2)51-33-19-21-35-53(51)65-55)47-29-15-17-31-49(47)61(57)45-26-12-9-13-27-45/h8-21,24-35,38,40-41,43H,3-7,22-23,36-37,39H2,1-2H3/q+2
InChIKeyRABVIOQZRFRVGE-UHFFFAOYSA-N
MW925.37 g/mol
LogP15.27
Rot. Bonds17

About (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole

(2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole (PubChem CID 58301316) has the molecular formula C57H56N4S4+2 and a molecular weight of 925.37 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
PubChem CID58301316
Molecular FormulaC57H56N4S4+2
Molecular Weight925.37 g/mol
Exact Mass924.34
IUPAC Name(2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCN1/C(=C\c2cc(SCCCCCCCCCSC3=CC(Cc4sc5ccccc5[n+]4C)c4ccccc4N3c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C57H56N4S4/c1-58-50-32-18-20-34-52(50)64-54(58)38-42-40-56(60(44-24-10-8-11-25-44)48-30-16-14-28-46(42)48)62-36-22-6-4-3-5-7-23-37-63-57-41-43(39-55-59(2)51-33-19-21-35-53(51)65-55)47-29-15-17-31-49(47)61(57)45-26-12-9-13-27-45/h8-21,24-35,38,40-41,43H,3-7,22-23,36-37,39H2,1-2H3/q+2
InChIKeyRABVIOQZRFRVGE-UHFFFAOYSA-N
XLogP15.27
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.37
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

3-Ethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1,3-benzothiazol-3-ium
CID 2859122
AC-93253 iodide
CID 2255545
(R)-2-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)benzo[d]thiazole
CID 11603194
1-Methyl-2-(2-((1-methylnaphtho[1,2-d]thiazol-2(1H)-ylidene)methyl)but-1-en-1-yl)naphtho[1,2-d]thiazol-1-ium
CID 5939649
4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 57399673
3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride
CID 46890304
SYBR Green 1-Solution in DMSO
CID 56841760
2-(2-Quinolylthio)benzothiazole
CID 5066855
N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide
CID 164625357
ToTo-1(4+)
CID 132558
ToTo-1 tetracation
CID 5289489

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The IUPAC name of (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole (CID 58301316) is (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The canonical SMILES for (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole is CN1/C(=C\c2cc(SCCCCCCCCCSC3=CC(Cc4sc5ccccc5[n+]4C)c4ccccc4N3c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.
What is the InChIKey of (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The InChIKey is RABVIOQZRFRVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N4S4/c1-58-50-32-18-20-34-52(50)64-54(58)38-42-40-56(60(44-24-10-8-11-25-44)48-30-16-14-28-46(42)48)62-36-22-6-4-3-5-7-23-37-63-57-41-43(39-55-59(2)51-33-19-21-35-53(51)65-55)47-29-15-17-31-49(47)61(57)45-26-12-9-13-27-45/h8-21,24-35,38,40-41,43H,3-7,22-23,36-37,39H2,1-2H3/q+2.
What are the key properties of (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
(2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole has a molecular weight of 925.37 g/mol, XLogP of 15.27, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 58301316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).