2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole

C34H24N2O2S2 — CID 139219156

IUPAC2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OCc2ccc(COc3ccccc3-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C34H24N2O2S2/c1-5-13-29(25(9-1)33-35-27-11-3-7-15-31(27)39-33)37-21-23-17-19-24(20-18-23)22-38-30-14-6-2-10-26(30)34-36-28-12-4-8-16-32(28)40-34/h1-20H,21-22H2
InChIKeySGPSOGUFQYQGEZ-UHFFFAOYSA-N
MW556.71 g/mol
LogP9.40
Rot. Bonds8

About 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole

2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole (PubChem CID 139219156) has the molecular formula C34H24N2O2S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
PubChem CID139219156
Molecular FormulaC34H24N2O2S2
Molecular Weight556.71 g/mol
Exact Mass556.13
IUPAC Name2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OCc2ccc(COc3ccccc3-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C34H24N2O2S2/c1-5-13-29(25(9-1)33-35-27-11-3-7-15-31(27)39-33)37-21-23-17-19-24(20-18-23)22-38-30-14-6-2-10-26(30)34-36-28-12-4-8-16-32(28)40-34/h1-20H,21-22H2
InChIKeySGPSOGUFQYQGEZ-UHFFFAOYSA-N
XLogP9.40
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(2-Methoxyphenyl)benzothiazole
CID 95764
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212265
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212266
Sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate
CID 44341002
4-(Benzothiazol-2-ylmethoxy)-benzo[b]thiophene-2-carboxamidine
CID 46233153
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
6-[3-(Benzothiazol-2-ylsulfanyl)-propyl]-2-phenethyl-2,3-dihydro-benzofuran-5-ol
CID 15161052
3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-dipropylpropan-1-amine;hydrate;hydrochloride
CID 49860295
2-[(E)-2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrate;hydrochloride
CID 49860315
N-[3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrate;hydrochloride
CID 49860329

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole (CID 139219156) is 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole is c1ccc(-c2nc3ccccc3s2)c(OCc2ccc(COc3ccccc3-c3nc4ccccc4s3)cc2)c1.
What is the InChIKey of 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is SGPSOGUFQYQGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O2S2/c1-5-13-29(25(9-1)33-35-27-11-3-7-15-31(27)39-33)37-21-23-17-19-24(20-18-23)22-38-30-14-6-2-10-26(30)34-36-28-12-4-8-16-32(28)40-34/h1-20H,21-22H2.
What are the key properties of 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 556.71 g/mol, XLogP of 9.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139219156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).