2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole

C18H13N3O3S — CID 3045339

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2cn3nc(-c4ccc5c(c4)OCO5)sc3n2)cc1
InChIInChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-21-18(19-14)25-17(20-21)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3
InChIKeySUWIXCUQJKAWLE-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.86
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045339) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045339
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2cn3nc(-c4ccc5c(c4)OCO5)sc3n2)cc1
InChIInChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-21-18(19-14)25-17(20-21)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3
InChIKeySUWIXCUQJKAWLE-UHFFFAOYSA-N
XLogP3.86
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 3045339) is 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2cn3nc(-c4ccc5c(c4)OCO5)sc3n2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is SUWIXCUQJKAWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-21-18(19-14)25-17(20-21)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 351.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).