3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole

C41H21N5O2S3 — CID 141170663

IUPAC3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
SMILESc1ccc2sc(-c3c(-c4nc5ccccc5s4)c(-c4nsc5ccccc45)nc4ccc(-c5ncco5)c(-c5noc6ccccc56)c34)cc2c1
InChIInChI=1S/C41H21N5O2S3/c1-6-14-29-22(9-1)21-32(49-29)35-34-27(18-17-25(40-42-19-20-47-40)33(34)37-23-10-2-5-13-28(23)48-45-37)43-39(38-24-11-3-7-15-30(24)51-46-38)36(35)41-44-26-12-4-8-16-31(26)50-41/h1-21H
InChIKeyJBCYMLZLYPIECW-UHFFFAOYSA-N
MW711.85 g/mol
LogP12.13
Rot. Bonds5

About 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole

3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole (PubChem CID 141170663) has the molecular formula C41H21N5O2S3 and a molecular weight of 711.85 g/mol. Its IUPAC name is 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
PubChem CID141170663
Molecular FormulaC41H21N5O2S3
Molecular Weight711.85 g/mol
Exact Mass711.09
IUPAC Name3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
SMILESc1ccc2sc(-c3c(-c4nc5ccccc5s4)c(-c4nsc5ccccc45)nc4ccc(-c5ncco5)c(-c5noc6ccccc56)c34)cc2c1
InChIInChI=1S/C41H21N5O2S3/c1-6-14-29-22(9-1)21-32(49-29)35-34-27(18-17-25(40-42-19-20-47-40)33(34)37-23-10-2-5-13-28(23)48-45-37)43-39(38-24-11-3-7-15-30(24)51-46-38)36(35)41-44-26-12-4-8-16-31(26)50-41/h1-21H
InChIKeyJBCYMLZLYPIECW-UHFFFAOYSA-N
XLogP12.13
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole with MolForge

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Related Compounds

2-[3-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-inden-1-yl)-4-(1H-indol-2-yl)quinolin-6-yl]-1,3-oxazole
CID 53651180
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
4-[6-(1,2-Oxazol-3-yl)-7-(1,3-oxazol-2-yl)-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)quinolin-3-yl]oxadiazole
CID 141007723
3-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-1-(1,3-thiazol-2-yl)-10H-phenothiazin-4-yl]-1,2,5-oxadiazole
CID 141047470
3-(1,2-Benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1,3-benzoxazol-2-yl)-6-(1,2,3,4-tetrahydroquinolin-3-yl)-1,2-benzoxazole
CID 141048163
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-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141195752
2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole
CID 141223350
2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-7-thiophen-2-ylquinolin-4-yl]-1,3-oxazole
CID 141223362
2-[5-(1-benzofuran-2-yl)-6-(1,2-oxazol-3-yl)-7-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-1-benzothiophen-3-yl]-1,3-oxazole
CID 141270523
2-[3-(1,3-Benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 141373171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole (CID 141170663) is 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole is c1ccc2sc(-c3c(-c4nc5ccccc5s4)c(-c4nsc5ccccc45)nc4ccc(-c5ncco5)c(-c5noc6ccccc56)c34)cc2c1.
What is the InChIKey of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?
The InChIKey is JBCYMLZLYPIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21N5O2S3/c1-6-14-29-22(9-1)21-32(49-29)35-34-27(18-17-25(40-42-19-20-47-40)33(34)37-23-10-2-5-13-28(23)48-45-37)43-39(38-24-11-3-7-15-30(24)51-46-38)36(35)41-44-26-12-4-8-16-31(26)50-41/h1-21H.
What are the key properties of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?
3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole has a molecular weight of 711.85 g/mol, XLogP of 12.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole is sourced from PubChem (CID 141170663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).