2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole

C18H14N4O2S — CID 58433254

IUPAC2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole
SMILESc1nc2ccc(-c3nnc(CCc4ccc5c(c4)OCO5)s3)cc2[nH]1
InChIInChI=1S/C18H14N4O2S/c1-5-15-16(24-10-23-15)7-11(1)2-6-17-21-22-18(25-17)12-3-4-13-14(8-12)20-9-19-13/h1,3-5,7-9H,2,6,10H2,(H,19,20)
InChIKeyPURGSYUYGRNYOZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.60
Rot. Bonds4

About 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole

2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole (PubChem CID 58433254) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole
PubChem CID58433254
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole
SMILESc1nc2ccc(-c3nnc(CCc4ccc5c(c4)OCO5)s3)cc2[nH]1
InChIInChI=1S/C18H14N4O2S/c1-5-15-16(24-10-23-15)7-11(1)2-6-17-21-22-18(25-17)12-3-4-13-14(8-12)20-9-19-13/h1,3-5,7-9H,2,6,10H2,(H,19,20)
InChIKeyPURGSYUYGRNYOZ-UHFFFAOYSA-N
XLogP3.60
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole (CID 58433254) is 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole is c1nc2ccc(-c3nnc(CCc4ccc5c(c4)OCO5)s3)cc2[nH]1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole?
The InChIKey is PURGSYUYGRNYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-5-15-16(24-10-23-15)7-11(1)2-6-17-21-22-18(25-17)12-3-4-13-14(8-12)20-9-19-13/h1,3-5,7-9H,2,6,10H2,(H,19,20).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole?
2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole has a molecular weight of 350.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 58433254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).