2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole

C22H12ClN5S2 — CID 16766990

IUPAC2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccccc4-c4nc5ccccc5s4)nn23)cc1
InChIInChI=1S/C22H12ClN5S2/c23-14-11-9-13(10-12-14)19-25-26-22-28(19)27-21(30-22)16-6-2-1-5-15(16)20-24-17-7-3-4-8-18(17)29-20/h1-12H
InChIKeyMCJIPXAIZZYVJK-UHFFFAOYSA-N
MW445.96 g/mol
LogP6.45
Rot. Bonds3

About 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole

2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole (PubChem CID 16766990) has the molecular formula C22H12ClN5S2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole
PubChem CID16766990
Molecular FormulaC22H12ClN5S2
Molecular Weight445.96 g/mol
Exact Mass445.02
IUPAC Name2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccccc4-c4nc5ccccc5s4)nn23)cc1
InChIInChI=1S/C22H12ClN5S2/c23-14-11-9-13(10-12-14)19-25-26-22-28(19)27-21(30-22)16-6-2-1-5-15(16)20-24-17-7-3-4-8-18(17)29-20/h1-12H
InChIKeyMCJIPXAIZZYVJK-UHFFFAOYSA-N
XLogP6.45
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.96
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole (CID 16766990) is 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole is Clc1ccc(-c2nnc3sc(-c4ccccc4-c4nc5ccccc5s4)nn23)cc1.
What is the InChIKey of 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole?
The InChIKey is MCJIPXAIZZYVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN5S2/c23-14-11-9-13(10-12-14)19-25-26-22-28(19)27-21(30-22)16-6-2-1-5-15(16)20-24-17-7-3-4-8-18(17)29-20/h1-12H.
What are the key properties of 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole?
2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole has a molecular weight of 445.96 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 16766990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).