2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole

C45H32N2O2S — CID 146872617

IUPAC2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole
SMILESCc1cccc(C)c1-c1cc(Oc2cccc(C3(c4ccccn4)c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C45H32N2O2S/c1-29-13-11-14-30(2)43(29)31-25-32(44-47-38-19-5-8-22-41(38)50-44)27-35(26-31)48-34-16-12-15-33(28-34)45(42-23-9-10-24-46-42)36-17-3-6-20-39(36)49-40-21-7-4-18-37(40)45/h3-28H,1-2H3
InChIKeySONBATPFTXPGIO-UHFFFAOYSA-N
MW664.83 g/mol
LogP11.92
Rot. Bonds6

About 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole

2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole (PubChem CID 146872617) has the molecular formula C45H32N2O2S and a molecular weight of 664.83 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole
PubChem CID146872617
Molecular FormulaC45H32N2O2S
Molecular Weight664.83 g/mol
Exact Mass664.22
IUPAC Name2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole
SMILESCc1cccc(C)c1-c1cc(Oc2cccc(C3(c4ccccn4)c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C45H32N2O2S/c1-29-13-11-14-30(2)43(29)31-25-32(44-47-38-19-5-8-22-41(38)50-44)27-35(26-31)48-34-16-12-15-33(28-34)45(42-23-9-10-24-46-42)36-17-3-6-20-39(36)49-40-21-7-4-18-37(40)45/h3-28H,1-2H3
InChIKeySONBATPFTXPGIO-UHFFFAOYSA-N
XLogP11.92
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(Chroman-3-yl)-6-(pyridin-4-yl)benzo[d]thiazole
CID 46879639
2-((3-(2-Phenylbicyclo[2.2.1]heptan-2-yl)-4-(pyridin-2-ylmethoxy)phenoxy)methyl)benzo[d]thiazole
CID 44447718
16-[2-[4-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70685656
16-[3-[4-(1,3-Benzothiazol-2-yl)phenoxy]propoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70696163
2-[2-(3,4-Dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155548392
2-(Chroman-3-yl)-6-(2-methylpyridin-4-yl)benzo[d]thiazole
CID 46879640
2-[[4-[[3-(2-Methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
CID 86766333
6-Methoxy-2-[2-(4-methoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155546195
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618723
2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole
CID 70908605
6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole
CID 129273183

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole (CID 146872617) is 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole is Cc1cccc(C)c1-c1cc(Oc2cccc(C3(c4ccccn4)c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole?
The InChIKey is SONBATPFTXPGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O2S/c1-29-13-11-14-30(2)43(29)31-25-32(44-47-38-19-5-8-22-41(38)50-44)27-35(26-31)48-34-16-12-15-33(28-34)45(42-23-9-10-24-46-42)36-17-3-6-20-39(36)49-40-21-7-4-18-37(40)45/h3-28H,1-2H3.
What are the key properties of 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole?
2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole has a molecular weight of 664.83 g/mol, XLogP of 11.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenyl)-5-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 146872617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).