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

C34H24N2O2S2 — CID 139219155

IUPAC2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
SMILESc1cc(COc2ccccc2-c2nc3ccccc3s2)cc(COc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C34H24N2O2S2/c1-5-16-29(25(12-1)33-35-27-14-3-7-18-31(27)39-33)37-21-23-10-9-11-24(20-23)22-38-30-17-6-2-13-26(30)34-36-28-15-4-8-19-32(28)40-34/h1-20H,21-22H2
InChIKeyKLIMONJQAIXZDM-UHFFFAOYSA-N
MW556.71 g/mol
LogP9.40
Rot. Bonds8

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

2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole (PubChem CID 139219155) has the molecular formula C34H24N2O2S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
PubChem CID139219155
Molecular FormulaC34H24N2O2S2
Molecular Weight556.71 g/mol
Exact Mass556.13
IUPAC Name2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
SMILESc1cc(COc2ccccc2-c2nc3ccccc3s2)cc(COc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C34H24N2O2S2/c1-5-16-29(25(12-1)33-35-27-14-3-7-18-31(27)39-33)37-21-23-10-9-11-24(20-23)22-38-30-17-6-2-13-26(30)34-36-28-15-4-8-19-32(28)40-34/h1-20H,21-22H2
InChIKeyKLIMONJQAIXZDM-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-[[3-[[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
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
2-[(E)-2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrate;hydrochloride
CID 49860315
3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride
CID 49860336
2-[(E)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrate;hydrochloride
CID 49860337
2-(1,3-Benzothiazol-2-YL)-3-(2H-chromen-3-YL)acrylonitrile
CID 1160495
2-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol
CID 3306752
2-[1-(1,3-Benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
CID 3588339
2-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol
CID 3607896
2-[1-(1,3-Benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 4611582
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
2-(2-(Benzyloxy)phenyl)-6-methoxybenzo[d]thiazole
CID 25232009

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole (CID 139219155) is 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole is c1cc(COc2ccccc2-c2nc3ccccc3s2)cc(COc2ccccc2-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is KLIMONJQAIXZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O2S2/c1-5-16-29(25(12-1)33-35-27-14-3-7-18-31(27)39-33)37-21-23-10-9-11-24(20-23)22-38-30-17-6-2-13-26(30)34-36-28-15-4-8-19-32(28)40-34/h1-20H,21-22H2.
What are the key properties of 2-[2-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
2-[2-[[3-[[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-[[3-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139219155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).