2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole

C30H24N2O3S2 — CID 102361398

IUPAC2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OCCOCCOc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C30H24N2O3S2/c1-5-13-25(21(9-1)29-31-23-11-3-7-15-27(23)36-29)34-19-17-33-18-20-35-26-14-6-2-10-22(26)30-32-24-12-4-8-16-28(24)37-30/h1-16H,17-20H2
InChIKeyBEYJSCPEJSSGJL-UHFFFAOYSA-N
MW524.67 g/mol
LogP7.71
Rot. Bonds10

About 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole

2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole (PubChem CID 102361398) has the molecular formula C30H24N2O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
PubChem CID102361398
Molecular FormulaC30H24N2O3S2
Molecular Weight524.67 g/mol
Exact Mass524.12
IUPAC Name2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OCCOCCOc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C30H24N2O3S2/c1-5-13-25(21(9-1)29-31-23-11-3-7-15-27(23)36-29)34-19-17-33-18-20-35-26-14-6-2-10-22(26)30-32-24-12-4-8-16-28(24)37-30/h1-16H,17-20H2
InChIKeyBEYJSCPEJSSGJL-UHFFFAOYSA-N
XLogP7.71
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole
CID 176507431
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-(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-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole (CID 102361398) is 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole is c1ccc(-c2nc3ccccc3s2)c(OCCOCCOc2ccccc2-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole?
The InChIKey is BEYJSCPEJSSGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3S2/c1-5-13-25(21(9-1)29-31-23-11-3-7-15-27(23)36-29)34-19-17-33-18-20-35-26-14-6-2-10-22(26)30-32-24-12-4-8-16-28(24)37-30/h1-16H,17-20H2.
What are the key properties of 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole?
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole has a molecular weight of 524.67 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 102361398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).