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

C17H11BrN4S2 — CID 155814082

IUPAC2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nn3cc(-c4cccs4)nc3s2)c2cc(Br)ccc21
InChIInChI=1S/C17H11BrN4S2/c1-21-8-12(11-7-10(18)4-5-14(11)21)16-20-22-9-13(19-17(22)24-16)15-3-2-6-23-15/h2-9H,1H3
InChIKeyKXRPISOVLUVTJT-UHFFFAOYSA-N
MW415.34 g/mol
LogP5.44
Rot. Bonds2

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

2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 155814082) has the molecular formula C17H11BrN4S2 and a molecular weight of 415.34 g/mol. Its IUPAC name is 2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID155814082
Molecular FormulaC17H11BrN4S2
Molecular Weight415.34 g/mol
Exact Mass413.96
IUPAC Name2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nn3cc(-c4cccs4)nc3s2)c2cc(Br)ccc21
InChIInChI=1S/C17H11BrN4S2/c1-21-8-12(11-7-10(18)4-5-14(11)21)16-20-22-9-13(19-17(22)24-16)15-3-2-6-23-15/h2-9H,1H3
InChIKeyKXRPISOVLUVTJT-UHFFFAOYSA-N
XLogP5.44
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.34
LogP ≤ 55.44
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-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole (CID 155814082) is 2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole is Cn1cc(-c2nn3cc(-c4cccs4)nc3s2)c2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is KXRPISOVLUVTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4S2/c1-21-8-12(11-7-10(18)4-5-14(11)21)16-20-22-9-13(19-17(22)24-16)15-3-2-6-23-15/h2-9H,1H3.
What are the key properties of 2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
2-(5-bromo-1-methylindol-3-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 415.34 g/mol, XLogP of 5.44, 2 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-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 155814082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).