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

C20H15BrN4OS — CID 155535813

IUPAC2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2cn3nc(-c4cn(C)c5ccc(Br)cc45)sc3n2)c1
InChIInChI=1S/C20H15BrN4OS/c1-24-10-16(15-9-13(21)6-7-18(15)24)19-23-25-11-17(22-20(25)27-19)12-4-3-5-14(8-12)26-2/h3-11H,1-2H3
InChIKeyLRFNAZLNUFEAAL-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.39
Rot. Bonds3

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

2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 155535813) has the molecular formula C20H15BrN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID155535813
Molecular FormulaC20H15BrN4OS
Molecular Weight439.34 g/mol
Exact Mass438.01
IUPAC Name2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2cn3nc(-c4cn(C)c5ccc(Br)cc45)sc3n2)c1
InChIInChI=1S/C20H15BrN4OS/c1-24-10-16(15-9-13(21)6-7-18(15)24)19-23-25-11-17(22-20(25)27-19)12-4-3-5-14(8-12)26-2/h3-11H,1-2H3
InChIKeyLRFNAZLNUFEAAL-UHFFFAOYSA-N
XLogP5.39
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 155535813) is 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is COc1cccc(-c2cn3nc(-c4cn(C)c5ccc(Br)cc45)sc3n2)c1.
What is the InChIKey of 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is LRFNAZLNUFEAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4OS/c1-24-10-16(15-9-13(21)6-7-18(15)24)19-23-25-11-17(22-20(25)27-19)12-4-3-5-14(8-12)26-2/h3-11H,1-2H3.
What are the key properties of 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 439.34 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylindol-3-yl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 155535813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).