7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole

C48H26N8O2S2 — CID 123482435

IUPAC7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole
SMILESc1cnc(-c2ncccc2-c2nc3cccc(-c4cccc5nc(-c6cncc(-c7cncc(-c8nc9ccccc9s8)c7)c6)sc45)c3o2)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C48H26N8O2S2/c1-3-17-39-35(13-1)53-45(57-39)33-11-7-19-51-41(33)42-34(12-8-20-52-42)46-54-37-15-5-9-31(43(37)58-46)32-10-6-16-38-44(32)60-48(56-38)30-22-28(24-50-26-30)27-21-29(25-49-23-27)47-55-36-14-2-4-18-40(36)59-47/h1-26H
InChIKeySOPXFHAWYLUKSN-UHFFFAOYSA-N
MW810.92 g/mol
LogP12.44
Rot. Bonds7

About 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole

7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole (PubChem CID 123482435) has the molecular formula C48H26N8O2S2 and a molecular weight of 810.92 g/mol. Its IUPAC name is 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole
PubChem CID123482435
Molecular FormulaC48H26N8O2S2
Molecular Weight810.92 g/mol
Exact Mass810.16
IUPAC Name7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole
SMILESc1cnc(-c2ncccc2-c2nc3cccc(-c4cccc5nc(-c6cncc(-c7cncc(-c8nc9ccccc9s8)c7)c6)sc45)c3o2)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C48H26N8O2S2/c1-3-17-39-35(13-1)53-45(57-39)33-11-7-19-51-41(33)42-34(12-8-20-52-42)46-54-37-15-5-9-31(43(37)58-46)32-10-6-16-38-44(32)60-48(56-38)30-22-28(24-50-26-30)27-21-29(25-49-23-27)47-55-36-14-2-4-18-40(36)59-47/h1-26H
InChIKeySOPXFHAWYLUKSN-UHFFFAOYSA-N
XLogP12.44
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

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
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
2,7-Bis[2-(5-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314047
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
[2-[7-[6-(2,3,4,5,6-Pentafluorobenzoyl)thieno[3,2-b]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314161
2,7-Bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314214
2,7-Bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314246
[2-[7-[5-(2,3,4-Trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
CID 169314309
2,7-Bis[2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314320
5-Methyl-4-[4-[5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-2-phenyl-1,3-oxazole
CID 102458611
2-[6-(6-Carboxy-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboxylic acid;2-[4-(5-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 21291693

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole (CID 123482435) is 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole is c1cnc(-c2ncccc2-c2nc3cccc(-c4cccc5nc(-c6cncc(-c7cncc(-c8nc9ccccc9s8)c7)c6)sc45)c3o2)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is SOPXFHAWYLUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N8O2S2/c1-3-17-39-35(13-1)53-45(57-39)33-11-7-19-51-41(33)42-34(12-8-20-52-42)46-54-37-15-5-9-31(43(37)58-46)32-10-6-16-38-44(32)60-48(56-38)30-22-28(24-50-26-30)27-21-29(25-49-23-27)47-55-36-14-2-4-18-40(36)59-47/h1-26H.
What are the key properties of 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole?
7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 810.92 g/mol, XLogP of 12.44, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 123482435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).