2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole

C37H21N7O2S — CID 141191093

IUPAC2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2cc(-c3cccc4[nH]nnc34)c(-c3nc4ccccc4s3)c(-c3noc4ccccc34)c2-c2nc3ccccc3o2)c1
InChIInChI=1S/C37H21N7O2S/c1-4-15-28-21(9-1)35(43-46-28)33-31(36-39-25-11-2-5-16-29(25)45-36)23(24-14-8-18-38-24)19-22(20-10-7-13-27-34(20)42-44-41-27)32(33)37-40-26-12-3-6-17-30(26)47-37/h1-19,38H,(H,41,42,44)
InChIKeyGIBVTFNVMHEFDJ-UHFFFAOYSA-N
MW627.69 g/mol
LogP9.51
Rot. Bonds5

About 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 141191093) has the molecular formula C37H21N7O2S and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID141191093
Molecular FormulaC37H21N7O2S
Molecular Weight627.69 g/mol
Exact Mass627.15
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2cc(-c3cccc4[nH]nnc34)c(-c3nc4ccccc4s3)c(-c3noc4ccccc34)c2-c2nc3ccccc3o2)c1
InChIInChI=1S/C37H21N7O2S/c1-4-15-28-21(9-1)35(43-46-28)33-31(36-39-25-11-2-5-16-29(25)45-36)23(24-14-8-18-38-24)19-22(20-10-7-13-27-34(20)42-44-41-27)32(33)37-40-26-12-3-6-17-30(26)47-37/h1-19,38H,(H,41,42,44)
InChIKeyGIBVTFNVMHEFDJ-UHFFFAOYSA-N
XLogP9.51
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole
CID 137161836
2-[4-(1,3-benzothiazol-2-yl)-2-(2,3-dihydroindol-1-yl)-1-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-1H-inden-5-yl]-1,3-benzoxazole
CID 140995166
2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole
CID 141036197
2-[5-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-imidazol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141050975
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
CID 141072641
2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141193689
2-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-6-(1,2-benzoxazol-3-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141195751
2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole
CID 141196721
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
CID 141209815
2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole
CID 141303946
4-[5-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-6-(1,3-benzoxazol-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2,3-benzoxadiazole
CID 141325134

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole (CID 141191093) is 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole is c1c[nH]c(-c2cc(-c3cccc4[nH]nnc34)c(-c3nc4ccccc4s3)c(-c3noc4ccccc34)c2-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is GIBVTFNVMHEFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N7O2S/c1-4-15-28-21(9-1)35(43-46-28)33-31(36-39-25-11-2-5-16-29(25)45-36)23(24-14-8-18-38-24)19-22(20-10-7-13-27-34(20)42-44-41-27)32(33)37-40-26-12-3-6-17-30(26)47-37/h1-19,38H,(H,41,42,44).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 627.69 g/mol, XLogP of 9.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141191093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).