2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc

C27H18N2O2S2Zn — CID 143715432

IUPAC2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
SMILES[Zn].c1ccc(-c2nc3ccccc3s2)c(OCOc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H18N2O2S2.Zn/c1-5-13-22(18(9-1)26-28-20-11-3-7-15-24(20)32-26)30-17-31-23-14-6-2-10-19(23)27-29-21-12-4-8-16-25(21)33-27;/h1-16H,17H2;
InChIKeyVCNNXPWBOISWFU-UHFFFAOYSA-N
MW531.98 g/mol
LogP7.65
Rot. Bonds6

About 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc

2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc (PubChem CID 143715432) has the molecular formula C27H18N2O2S2Zn and a molecular weight of 531.98 g/mol. Its IUPAC name is 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc.

Molecular Properties

Compound Name2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
PubChem CID143715432
Molecular FormulaC27H18N2O2S2Zn
Molecular Weight531.98 g/mol
Exact Mass530.01
IUPAC Name2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
SMILES[Zn].c1ccc(-c2nc3ccccc3s2)c(OCOc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C27H18N2O2S2.Zn/c1-5-13-22(18(9-1)26-28-20-11-3-7-15-24(20)32-26)30-17-31-23-14-6-2-10-19(23)27-29-21-12-4-8-16-25(21)33-27;/h1-16H,17H2;
InChIKeyVCNNXPWBOISWFU-UHFFFAOYSA-N
XLogP7.65
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine
CID 62597898
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole
CID 176507431
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
2-(2-ethoxyphenyl)-[1,3]thiazolo[5,4-c]pyridine
CID 155537416

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc?
The IUPAC name of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc (CID 143715432) is 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc.
What is the SMILES notation for 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc?
The canonical SMILES for 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc is [Zn].c1ccc(-c2nc3ccccc3s2)c(OCOc2ccccc2-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc?
The InChIKey is VCNNXPWBOISWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2S2.Zn/c1-5-13-22(18(9-1)26-28-20-11-3-7-15-24(20)32-26)30-17-31-23-14-6-2-10-19(23)27-29-21-12-4-8-16-25(21)33-27;/h1-16H,17H2;.
What are the key properties of 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc?
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc has a molecular weight of 531.98 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc is sourced from PubChem (CID 143715432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).