2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

C17H11N3O3S3 — CID 8743189

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1cc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cs1
InChIInChI=1S/C17H11N3O3S3/c1-2-13-14(22-9-21-13)5-10(1)15-19-20-17(23-15)26-8-12-7-25-16(18-12)11-3-4-24-6-11/h1-7H,8-9H2
InChIKeyFPMUUQXTHPYIMP-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.94
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 8743189) has the molecular formula C17H11N3O3S3 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID8743189
Molecular FormulaC17H11N3O3S3
Molecular Weight401.49 g/mol
Exact Mass401.00
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1cc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cs1
InChIInChI=1S/C17H11N3O3S3/c1-2-13-14(22-9-21-13)5-10(1)15-19-20-17(23-15)26-8-12-7-25-16(18-12)11-3-4-24-6-11/h1-7H,8-9H2
InChIKeyFPMUUQXTHPYIMP-UHFFFAOYSA-N
XLogP4.94
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 8743189) is 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is c1cc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cs1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is FPMUUQXTHPYIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3S3/c1-2-13-14(22-9-21-13)5-10(1)15-19-20-17(23-15)26-8-12-7-25-16(18-12)11-3-4-24-6-11/h1-7H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 401.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8743189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).