zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)

C42H34N4O2S2Zn — CID 56654205

IUPACzinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)
SMILESCN(C)c1ccc(-c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1.CN(C)c1ccc(-c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1.[Zn+2]
InChIInChI=1S/2C21H18N2OS.Zn/c2*1-23(2)16-10-7-14(8-11-16)15-9-12-19(24)17(13-15)21-22-18-5-3-4-6-20(18)25-21;/h2*3-13,24H,1-2H3;/q;;+2/p-2
InChIKeyAJMRZSORXFKOMQ-UHFFFAOYSA-L
MW756.28 g/mol
LogP9.54
Rot. Bonds6

About zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)

zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate) (PubChem CID 56654205) has the molecular formula C42H34N4O2S2Zn and a molecular weight of 756.28 g/mol. Its IUPAC name is zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate).

Molecular Properties

Compound Namezinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)
PubChem CID56654205
Molecular FormulaC42H34N4O2S2Zn
Molecular Weight756.28 g/mol
Exact Mass754.14
IUPAC Namezinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)
SMILESCN(C)c1ccc(-c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1.CN(C)c1ccc(-c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1.[Zn+2]
InChIInChI=1S/2C21H18N2OS.Zn/c2*1-23(2)16-10-7-14(8-11-16)15-9-12-19(24)17(13-15)21-22-18-5-3-4-6-20(18)25-21;/h2*3-13,24H,1-2H3;/q;;+2/p-2
InChIKeyAJMRZSORXFKOMQ-UHFFFAOYSA-L
XLogP9.54
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.28
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylimidazol-4-yl]-N,N-dimethylaniline
CID 132537111
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 58828192
4-(1,3-benzothiazol-2-yl)-N-(2-fluoroethyl)-N-methylaniline
CID 139235313

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)?
The IUPAC name of zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate) (CID 56654205) is zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate).
What is the SMILES notation for zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)?
The canonical SMILES for zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate) is CN(C)c1ccc(-c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1.CN(C)c1ccc(-c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1.[Zn+2].
What is the InChIKey of zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)?
The InChIKey is AJMRZSORXFKOMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H18N2OS.Zn/c2*1-23(2)16-10-7-14(8-11-16)15-9-12-19(24)17(13-15)21-22-18-5-3-4-6-20(18)25-21;/h2*3-13,24H,1-2H3;/q;;+2/p-2.
What are the key properties of zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate)?
zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate) has a molecular weight of 756.28 g/mol, XLogP of 9.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-(1,3-benzothiazol-2-yl)-4-[4-(dimethylamino)phenyl]phenolate) is sourced from PubChem (CID 56654205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).