3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole

C25H14N8O2S3 — CID 140976015

IUPAC3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole
SMILESc1ccc2c(C3=C(c4ccon4)N(c4nsc5ccccc45)N(c4ccsn4)N3c3nccs3)noc2c1
InChIInChI=1S/C25H14N8O2S3/c1-3-7-18-15(5-1)21(28-35-18)23-22(17-9-12-34-27-17)31(24-16-6-2-4-8-19(16)38-30-24)33(20-10-13-37-29-20)32(23)25-26-11-14-36-25/h1-14H
InChIKeyGNQCHINRJFAUAH-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.53
Rot. Bonds5

About 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole

3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole (PubChem CID 140976015) has the molecular formula C25H14N8O2S3 and a molecular weight of 554.64 g/mol. Its IUPAC name is 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole
PubChem CID140976015
Molecular FormulaC25H14N8O2S3
Molecular Weight554.64 g/mol
Exact Mass554.04
IUPAC Name3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole
SMILESc1ccc2c(C3=C(c4ccon4)N(c4nsc5ccccc45)N(c4ccsn4)N3c3nccs3)noc2c1
InChIInChI=1S/C25H14N8O2S3/c1-3-7-18-15(5-1)21(28-35-18)23-22(17-9-12-34-27-17)31(24-16-6-2-4-8-19(16)38-30-24)33(20-10-13-37-29-20)32(23)25-26-11-14-36-25/h1-14H
InChIKeyGNQCHINRJFAUAH-UHFFFAOYSA-N
XLogP6.53
TPSA100.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole with MolForge

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Related Compounds

3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)-3H-pyrazol-4-yl]-1,2-benzoxazole
CID 140976019
3-[4-(1H-benzimidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)pyrazol-3-yl]-1,2-benzoxazole
CID 141006566
2-[2-(1,2-Benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium
CID 170245176

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
The IUPAC name of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole (CID 140976015) is 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole is c1ccc2c(C3=C(c4ccon4)N(c4nsc5ccccc45)N(c4ccsn4)N3c3nccs3)noc2c1.
What is the InChIKey of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
The InChIKey is GNQCHINRJFAUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N8O2S3/c1-3-7-18-15(5-1)21(28-35-18)23-22(17-9-12-34-27-17)31(24-16-6-2-4-8-19(16)38-30-24)33(20-10-13-37-29-20)32(23)25-26-11-14-36-25/h1-14H.
What are the key properties of 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole?
3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole has a molecular weight of 554.64 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2-benzothiazol-3-yl)-5-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazol-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 140976015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).