(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

C54H48N6O2S2+2 — CID 59998614

IUPAC(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(/C=C3/Sc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1
InChIInChI=1S/C54H48N6O2S2/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40/h5-26,31-36H,27-30H2,1-4H3/q+2
InChIKeyRCKZCCMGLDCVDK-UHFFFAOYSA-N
MW877.15 g/mol
LogP10.97
Rot. Bonds8

About (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 59998614) has the molecular formula C54H48N6O2S2+2 and a molecular weight of 877.15 g/mol. Its IUPAC name is (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
PubChem CID59998614
Molecular FormulaC54H48N6O2S2+2
Molecular Weight877.15 g/mol
Exact Mass876.33
IUPAC Name(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(/C=C3/Sc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1
InChIInChI=1S/C54H48N6O2S2/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40/h5-26,31-36H,27-30H2,1-4H3/q+2
InChIKeyRCKZCCMGLDCVDK-UHFFFAOYSA-N
XLogP10.97
TPSA39.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-Methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
CID 139235865
1-(4-Methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235869
3a-(4-Methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235874
3a-(4-Methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235876
1,3a-Bis(4-methoxyphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235877
3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
CID 46916357
3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
CID 46916358
N'-[1-benzyl-4-[[6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-7-methoxyquinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine
CID 57883375
2-[[1-Benzyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazole
CID 57883410
(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole
CID 58301321
3-[1-[7-Methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium
CID 58675661
3-[[7-Methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
CID 58675714

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (CID 59998614) is (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is COc1ccc2c(/C=C3/Sc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1.
What is the InChIKey of (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is RCKZCCMGLDCVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N6O2S2/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40/h5-26,31-36H,27-30H2,1-4H3/q+2.
What are the key properties of (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 877.15 g/mol, XLogP of 10.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 59998614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).