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

C37H23N5O2S2 — CID 141048163

IUPAC3-(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
SMILESc1ccc2c(c1)CC(c1cc3onc(-c4nsc5ccccc45)c3c(-c3nc4ccccc4s3)c1-c1nc3ccccc3o1)CN2
InChIInChI=1S/C37H23N5O2S2/c1-3-11-24-20(9-1)17-21(19-38-24)23-18-28-32(35(41-44-28)34-22-10-2-7-15-29(22)46-42-34)33(37-40-26-13-5-8-16-30(26)45-37)31(23)36-39-25-12-4-6-14-27(25)43-36/h1-16,18,21,38H,17,19H2
InChIKeyPZYOKQCABRKBQE-UHFFFAOYSA-N
MW633.76 g/mol
LogP9.94
Rot. Bonds4

About 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

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 (PubChem CID 141048163) has the molecular formula C37H23N5O2S2 and a molecular weight of 633.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID141048163
Molecular FormulaC37H23N5O2S2
Molecular Weight633.76 g/mol
Exact Mass633.13
IUPAC Name3-(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
SMILESc1ccc2c(c1)CC(c1cc3onc(-c4nsc5ccccc45)c3c(-c3nc4ccccc4s3)c1-c1nc3ccccc3o1)CN2
InChIInChI=1S/C37H23N5O2S2/c1-3-11-24-20(9-1)17-21(19-38-24)23-18-28-32(35(41-44-28)34-22-10-2-7-15-29(22)46-42-34)33(37-40-26-13-5-8-16-30(26)45-37)31(23)36-39-25-12-4-6-14-27(25)43-36/h1-16,18,21,38H,17,19H2
InChIKeyPZYOKQCABRKBQE-UHFFFAOYSA-N
XLogP9.94
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[5-(1-Benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole
CID 141168105
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
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
5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
CID 166918115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)CC(c1cc3onc(-c4nsc5ccccc45)c3c(-c3nc4ccccc4s3)c1-c1nc3ccccc3o1)CN2.
What is the InChIKey of 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?
The InChIKey is PZYOKQCABRKBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5O2S2/c1-3-11-24-20(9-1)17-21(19-38-24)23-18-28-32(35(41-44-28)34-22-10-2-7-15-29(22)46-42-34)33(37-40-26-13-5-8-16-30(26)45-37)31(23)36-39-25-12-4-6-14-27(25)43-36/h1-16,18,21,38H,17,19H2.
What are the key properties of 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?
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 has a molecular weight of 633.76 g/mol, XLogP of 9.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141048163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).