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

C38H21N5O2S2 — CID 141195751

IUPAC2-[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
SMILESc1c[nH]c(-c2cc(-c3noc4ccccc34)c(-c3nc4ccccc4o3)c(-c3nsc4ccccc34)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C38H21N5O2S2/c1-5-15-28-21(10-1)35(42-45-28)24-20-23(25-14-9-19-39-25)33(38-41-27-13-4-8-18-31(27)46-38)34(36-22-11-2-7-17-30(22)47-43-36)32(24)37-40-26-12-3-6-16-29(26)44-37/h1-20,39H
InChIKeyDFFREXLYRIRQJL-UHFFFAOYSA-N
MW643.75 g/mol
LogP10.85
Rot. Bonds5

About 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

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 (PubChem CID 141195751) has the molecular formula C38H21N5O2S2 and a molecular weight of 643.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141195751
Molecular FormulaC38H21N5O2S2
Molecular Weight643.75 g/mol
Exact Mass643.11
IUPAC Name2-[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
SMILESc1c[nH]c(-c2cc(-c3noc4ccccc34)c(-c3nc4ccccc4o3)c(-c3nsc4ccccc34)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C38H21N5O2S2/c1-5-15-28-21(10-1)35(42-45-28)24-20-23(25-14-9-19-39-25)33(38-41-27-13-4-8-18-31(27)46-38)34(36-22-11-2-7-17-30(22)47-43-36)32(24)37-40-26-12-3-6-16-29(26)44-37/h1-20,39H
InChIKeyDFFREXLYRIRQJL-UHFFFAOYSA-N
XLogP10.85
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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)-3-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-5-(1,2-thiazol-3-yl)phenyl]-1,3-benzoxazole
CID 141008269
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-[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
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-(1-benzofuran-2-yl)-3-[5-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]-1H-indole
CID 141186218
1,2-bis(1-benzofuran-2-yl)-3-[1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]indole
CID 141186222
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
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1c[nH]c(-c2cc(-c3noc4ccccc34)c(-c3nc4ccccc4o3)c(-c3nsc4ccccc34)c2-c2nc3ccccc3s2)c1.
What is the InChIKey of 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?
The InChIKey is DFFREXLYRIRQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N5O2S2/c1-5-15-28-21(10-1)35(42-45-28)24-20-23(25-14-9-19-39-25)33(38-41-27-13-4-8-18-31(27)46-38)34(36-22-11-2-7-17-30(22)47-43-36)32(24)37-40-26-12-3-6-16-29(26)44-37/h1-20,39H.
What are the key properties of 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?
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 has a molecular weight of 643.75 g/mol, XLogP of 10.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141195751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).