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

C16H11N5S3 — CID 6500135

IUPAC2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
SMILESc1csc(-c2nnc3sc(CCc4nc5ccccc5s4)nn23)c1
InChIInChI=1S/C16H11N5S3/c1-2-5-11-10(4-1)17-13(23-11)7-8-14-20-21-15(12-6-3-9-22-12)18-19-16(21)24-14/h1-6,9H,7-8H2
InChIKeyOXVWPFOYGWZDGF-UHFFFAOYSA-N
MW369.50 g/mol
LogP4.31
Rot. Bonds4

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

2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole (PubChem CID 6500135) has the molecular formula C16H11N5S3 and a molecular weight of 369.50 g/mol. Its IUPAC name is 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
PubChem CID6500135
Molecular FormulaC16H11N5S3
Molecular Weight369.50 g/mol
Exact Mass369.02
IUPAC Name2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
SMILESc1csc(-c2nnc3sc(CCc4nc5ccccc5s4)nn23)c1
InChIInChI=1S/C16H11N5S3/c1-2-5-11-10(4-1)17-13(23-11)7-8-14-20-21-15(12-6-3-9-22-12)18-19-16(21)24-14/h1-6,9H,7-8H2
InChIKeyOXVWPFOYGWZDGF-UHFFFAOYSA-N
XLogP4.31
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
CID 6471901
2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
CID 5306341
6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493905
6-(naphthalen-1-yloxymethyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493912
2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole
CID 96529941
6-[(5-methylpyrazol-1-yl)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 19617233
3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
CID 82159729
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
6-(6-methoxyquinolin-2-yl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42581066
3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45494735
3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 102317699
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 41247806

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole (CID 6500135) is 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole is c1csc(-c2nnc3sc(CCc4nc5ccccc5s4)nn23)c1.
What is the InChIKey of 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
The InChIKey is OXVWPFOYGWZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5S3/c1-2-5-11-10(4-1)17-13(23-11)7-8-14-20-21-15(12-6-3-9-22-12)18-19-16(21)24-14/h1-6,9H,7-8H2.
What are the key properties of 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole has a molecular weight of 369.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 6500135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).