6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole

C62H38N8O2S2 — CID 123812009

IUPAC6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole
SMILESCc1cc(-c2cncc(-c3nc4ccccc4o3)c2)cc(-c2cncc(-c3nc4ccc(-c5ccc6nc(-c7cncc(-c8cc(C)cc(-c9cncc(-c%10nc%11ccccc%11s%10)c9)c8)c7)sc6c5)cc4o3)c2)c1
InChIInChI=1S/C62H38N8O2S2/c1-35-15-39(43-21-47(31-63-27-43)59-67-51-7-3-5-9-55(51)71-59)19-40(16-35)44-22-48(32-64-28-44)60-68-52-13-11-37(25-56(52)72-60)38-12-14-54-58(26-38)74-62(70-54)50-24-46(30-66-34-50)42-18-36(2)17-41(20-42)45-23-49(33-65-29-45)61-69-53-8-4-6-10-57(53)73-61/h3-34H,1-2H3
InChIKeyADWOAHGZEYCQGJ-UHFFFAOYSA-N
MW991.17 g/mol
LogP16.39
Rot. Bonds9

About 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole

6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole (PubChem CID 123812009) has the molecular formula C62H38N8O2S2 and a molecular weight of 991.17 g/mol. Its IUPAC name is 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole
PubChem CID123812009
Molecular FormulaC62H38N8O2S2
Molecular Weight991.17 g/mol
Exact Mass990.26
IUPAC Name6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole
SMILESCc1cc(-c2cncc(-c3nc4ccccc4o3)c2)cc(-c2cncc(-c3nc4ccc(-c5ccc6nc(-c7cncc(-c8cc(C)cc(-c9cncc(-c%10nc%11ccccc%11s%10)c9)c8)c7)sc6c5)cc4o3)c2)c1
InChIInChI=1S/C62H38N8O2S2/c1-35-15-39(43-21-47(31-63-27-43)59-67-51-7-3-5-9-55(51)71-59)19-40(16-35)44-22-48(32-64-28-44)60-68-52-13-11-37(25-56(52)72-60)38-12-14-54-58(26-38)74-62(70-54)50-24-46(30-66-34-50)42-18-36(2)17-41(20-42)45-23-49(33-65-29-45)61-69-53-8-4-6-10-57(53)73-61/h3-34H,1-2H3
InChIKeyADWOAHGZEYCQGJ-UHFFFAOYSA-N
XLogP16.39
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.17
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158259623
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-methyl-1,3-thiazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-methyl-1,3-oxazole;6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
CID 158679669
2-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
CID 159630054
Hexazinc;bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-benzothiazole);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-benzoxazole);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-oxazole);bis(4-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyridine);bis(2-[(3,5-dimethylpyrrol-1-id-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-1,3-thiazole);2-[(3,5-dimethylpyrrol-1-id-2-yl)-(5-methylthiophen-2-yl)methylidene]-3,5-dimethylpyrrole;2-[(3,5-dimethylpyrrol-1-id-2-yl)-[5-(trifluoromethyl)thiophen-2-yl]methylidene]-3,5-dimethylpyrrole
CID 161738134
5-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 162208146
2,7-Bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169313997
7-[2-[2-(2,3,4,5,6-Pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314053
2,7-Bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314092
[5-[7-[2-(2,3,4-Trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone
CID 169314114
[5-[7-[2-(2,3,4,5,6-Pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314146
[5-[17-[2-(2,3,5,6-Tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone
CID 169314156

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole (CID 123812009) is 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole is Cc1cc(-c2cncc(-c3nc4ccccc4o3)c2)cc(-c2cncc(-c3nc4ccc(-c5ccc6nc(-c7cncc(-c8cc(C)cc(-c9cncc(-c%10nc%11ccccc%11s%10)c9)c8)c7)sc6c5)cc4o3)c2)c1.
What is the InChIKey of 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is ADWOAHGZEYCQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N8O2S2/c1-35-15-39(43-21-47(31-63-27-43)59-67-51-7-3-5-9-55(51)71-59)19-40(16-35)44-22-48(32-64-28-44)60-68-52-13-11-37(25-56(52)72-60)38-12-14-54-58(26-38)74-62(70-54)50-24-46(30-66-34-50)42-18-36(2)17-41(20-42)45-23-49(33-65-29-45)61-69-53-8-4-6-10-57(53)73-61/h3-34H,1-2H3.
What are the key properties of 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole?
6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 991.17 g/mol, XLogP of 16.39, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[3-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 123812009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).