2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole

C46H34N2O2S — CID 149312876

IUPAC2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)c3)cc(-c3nc4ccccc4s3)c2)c(C)c1
InChIInChI=1S/C46H34N2O2S/c1-29-23-30(2)44(31(3)24-29)32-25-33(45-48-39-17-6-9-20-42(39)51-45)27-36(26-32)49-35-14-12-13-34(28-35)46(43-21-10-11-22-47-43)37-15-4-7-18-40(37)50-41-19-8-5-16-38(41)46/h4-28H,1-3H3
InChIKeyXYYLLDDOHUDKMR-UHFFFAOYSA-N
MW678.86 g/mol
LogP12.23
Rot. Bonds6

About 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole

2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 149312876) has the molecular formula C46H34N2O2S and a molecular weight of 678.86 g/mol. Its IUPAC name is 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole
PubChem CID149312876
Molecular FormulaC46H34N2O2S
Molecular Weight678.86 g/mol
Exact Mass678.23
IUPAC Name2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)c3)cc(-c3nc4ccccc4s3)c2)c(C)c1
InChIInChI=1S/C46H34N2O2S/c1-29-23-30(2)44(31(3)24-29)32-25-33(45-48-39-17-6-9-20-42(39)51-45)27-36(26-32)49-35-14-12-13-34(28-35)46(43-21-10-11-22-47-43)37-15-4-7-18-40(37)50-41-19-8-5-16-38(41)46/h4-28H,1-3H3
InChIKeyXYYLLDDOHUDKMR-UHFFFAOYSA-N
XLogP12.23
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)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-(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
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-[2-(1,3-Benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
CID 171347785
2-[4-[2-[4-[3-[3-(1,3-Benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
CID 58795306
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-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole (CID 149312876) is 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole is Cc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)c3)cc(-c3nc4ccccc4s3)c2)c(C)c1.
What is the InChIKey of 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is XYYLLDDOHUDKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O2S/c1-29-23-30(2)44(31(3)24-29)32-25-33(45-48-39-17-6-9-20-42(39)51-45)27-36(26-32)49-35-14-12-13-34(28-35)46(43-21-10-11-22-47-43)37-15-4-7-18-40(37)50-41-19-8-5-16-38(41)46/h4-28H,1-3H3.
What are the key properties of 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 678.86 g/mol, XLogP of 12.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9-pyridin-2-ylxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 149312876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).