(Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine

C52H44N8S2 — CID 59998640

IUPAC(Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine
SMILESCN1/C(=C\c2c/c(=N/N3CCN(/N=c4/cc(/C=C5/Sc6ccccc6N5C)c5ccccc5n4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C52H44N8S2/c1-55-45-25-13-15-27-47(45)61-51(55)35-37-33-49(59(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)53-57-29-31-58(32-30-57)54-50-34-38(36-52-56(2)46-26-14-16-28-48(46)62-52)42-22-10-12-24-44(42)60(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/b51-35+,52-36+,53-49-,54-50-
InChIKeySREHWCVLOGTAIX-HZJMBNRBSA-N
MW845.11 g/mol
LogP10.60
Rot. Bonds6

About (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine

(Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine (PubChem CID 59998640) has the molecular formula C52H44N8S2 and a molecular weight of 845.11 g/mol. Its IUPAC name is (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine.

Molecular Properties

Compound Name(Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine
PubChem CID59998640
Molecular FormulaC52H44N8S2
Molecular Weight845.11 g/mol
Exact Mass844.31
IUPAC Name(Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine
SMILESCN1/C(=C\c2c/c(=N/N3CCN(/N=c4/cc(/C=C5/Sc6ccccc6N5C)c5ccccc5n4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C52H44N8S2/c1-55-45-25-13-15-27-47(45)61-51(55)35-37-33-49(59(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)53-57-29-31-58(32-30-57)54-50-34-38(36-52-56(2)46-26-14-16-28-48(46)62-52)42-22-10-12-24-44(42)60(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/b51-35+,52-36+,53-49-,54-50-
InChIKeySREHWCVLOGTAIX-HZJMBNRBSA-N
XLogP10.60
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.11
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine with MolForge

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Launch Full Analysis

Related Compounds

4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine
CID 72559937
4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine
CID 59998630
N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine
CID 46912610
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 72800315
3,7-bis(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methyl-7-(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3,7-bis(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3-(4-phenothiazin-10-ylphenyl)phenothiazine
CID 159482320
3,6-bis(4-carbazol-9-ylphenyl)-9-methylcarbazole;3-(4-carbazol-9-ylphenyl)-9-methylcarbazole;10-methyl-3,7-bis(9-phenylcarbazol-3-yl)phenothiazine;10-methyl-3,7-bis(10-phenylphenothiazin-3-yl)phenothiazine;3-[9-methyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-10-phenylphenothiazine;10-methyl-3-(9-phenylcarbazol-3-yl)-7-(10-phenylphenothiazin-3-yl)phenothiazine
CID 159664393
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
(2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 46912717
3-carbazol-9-yl-10-methyl-7-phenothiazin-10-ylphenothiazine;9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole;10-methyl-3,7-di(phenothiazin-10-yl)phenothiazine;3-(10-methylphenothiazin-3-yl)-10-phenylphenothiazine
CID 161232958
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
10-(6-carbazol-9-yl-9-methylcarbazol-3-yl)phenothiazine;3-carbazol-9-yl-10-methylphenothiazine;3-carbazol-9-yl-10-methyl-7-phenothiazin-10-ylphenothiazine;3,7-di(carbazol-9-yl)-10-methylphenothiazine;9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;10-(9-methylcarbazol-3-yl)phenothiazine;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole;10-methyl-3,7-di(phenothiazin-10-yl)phenothiazine;10-(9-methyl-6-phenothiazin-10-ylcarbazol-3-yl)phenothiazine;3-(10-methylphenothiazin-3-yl)-10-phenylphenothiazine
CID 159798260

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine?
The IUPAC name of (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine (CID 59998640) is (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine.
What is the SMILES notation for (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine?
The canonical SMILES for (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine is CN1/C(=C\c2c/c(=N/N3CCN(/N=c4/cc(/C=C5/Sc6ccccc6N5C)c5ccccc5n4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21.
What is the InChIKey of (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine?
The InChIKey is SREHWCVLOGTAIX-HZJMBNRBSA-N. The full InChI is InChI=1S/C52H44N8S2/c1-55-45-25-13-15-27-47(45)61-51(55)35-37-33-49(59(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)53-57-29-31-58(32-30-57)54-50-34-38(36-52-56(2)46-26-14-16-28-48(46)62-52)42-22-10-12-24-44(42)60(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/b51-35+,52-36+,53-49-,54-50-.
What are the key properties of (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine?
(Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine has a molecular weight of 845.11 g/mol, XLogP of 10.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[(Z)-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]amino]piperazin-1-yl]-1-phenylquinolin-2-imine is sourced from PubChem (CID 59998640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).