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

C18H13N3O2S — CID 3045316

IUPAC2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C18H13N3O2S/c1-11-16(12-5-3-2-4-6-12)19-18-21(11)20-17(24-18)13-7-8-14-15(9-13)23-10-22-14/h2-9H,10H2,1H3
InChIKeyMZLBTDRBDCEEHN-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.16
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045316) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045316
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C18H13N3O2S/c1-11-16(12-5-3-2-4-6-12)19-18-21(11)20-17(24-18)13-7-8-14-15(9-13)23-10-22-14/h2-9H,10H2,1H3
InChIKeyMZLBTDRBDCEEHN-UHFFFAOYSA-N
XLogP4.16
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (CID 3045316) is 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is Cc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is MZLBTDRBDCEEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-11-16(12-5-3-2-4-6-12)19-18-21(11)20-17(24-18)13-7-8-14-15(9-13)23-10-22-14/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 335.39 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).