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

C19H18N4O2S — CID 58433234

IUPAC2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole
SMILESCOc1ccc(CCc2nnc(-c3ccc4nc[nH]c4c3)s2)cc1OC
InChIInChI=1S/C19H18N4O2S/c1-24-16-7-3-12(9-17(16)25-2)4-8-18-22-23-19(26-18)13-5-6-14-15(10-13)21-11-20-14/h3,5-7,9-11H,4,8H2,1-2H3,(H,20,21)
InChIKeyZOUIFXFPCBTXDS-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.88
Rot. Bonds6

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

2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole (PubChem CID 58433234) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole
PubChem CID58433234
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole
SMILESCOc1ccc(CCc2nnc(-c3ccc4nc[nH]c4c3)s2)cc1OC
InChIInChI=1S/C19H18N4O2S/c1-24-16-7-3-12(9-17(16)25-2)4-8-18-22-23-19(26-18)13-5-6-14-15(10-13)21-11-20-14/h3,5-7,9-11H,4,8H2,1-2H3,(H,20,21)
InChIKeyZOUIFXFPCBTXDS-UHFFFAOYSA-N
XLogP3.88
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole (CID 58433234) is 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole is COc1ccc(CCc2nnc(-c3ccc4nc[nH]c4c3)s2)cc1OC.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole?
The InChIKey is ZOUIFXFPCBTXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-24-16-7-3-12(9-17(16)25-2)4-8-18-22-23-19(26-18)13-5-6-14-15(10-13)21-11-20-14/h3,5-7,9-11H,4,8H2,1-2H3,(H,20,21).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole?
2-(3H-benzimidazol-5-yl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole has a molecular weight of 366.45 g/mol, XLogP of 3.88, 6 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-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 58433234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).