6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole

C29H18F4N8O4S — CID 162209244

IUPAC6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole
SMILESCC(C)c1nnc2sc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12.O=C(O)c1c(-c2ccc(F)cc2F)nc2occn12
InChIInChI=1S/C17H12F2N6OS.C12H6F2N2O3/c1-8(2)14-21-22-17-25(14)23-15(27-17)13-12(20-16-24(13)5-6-26-16)10-4-3-9(18)7-11(10)19;13-6-1-2-7(8(14)5-6)9-10(11(17)18)16-3-4-19-12(16)15-9/h3-8H,1-2H3;1-5H,(H,17,18)
InChIKeyZSPQYRUMPUWIAT-UHFFFAOYSA-N
MW650.57 g/mol
LogP6.73
Rot. Bonds5

About 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole

6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole (PubChem CID 162209244) has the molecular formula C29H18F4N8O4S and a molecular weight of 650.57 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole
PubChem CID162209244
Molecular FormulaC29H18F4N8O4S
Molecular Weight650.57 g/mol
Exact Mass650.11
IUPAC Name6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole
SMILESCC(C)c1nnc2sc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12.O=C(O)c1c(-c2ccc(F)cc2F)nc2occn12
InChIInChI=1S/C17H12F2N6OS.C12H6F2N2O3/c1-8(2)14-21-22-17-25(14)23-15(27-17)13-12(20-16-24(13)5-6-26-16)10-4-3-9(18)7-11(10)19;13-6-1-2-7(8(14)5-6)9-10(11(17)18)16-3-4-19-12(16)15-9/h3-8H,1-2H3;1-5H,(H,17,18)
InChIKeyZSPQYRUMPUWIAT-UHFFFAOYSA-N
XLogP6.73
TPSA141.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole (CID 162209244) is 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole is CC(C)c1nnc2sc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12.O=C(O)c1c(-c2ccc(F)cc2F)nc2occn12.
What is the InChIKey of 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole?
The InChIKey is ZSPQYRUMPUWIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N6OS.C12H6F2N2O3/c1-8(2)14-21-22-17-25(14)23-15(27-17)13-12(20-16-24(13)5-6-26-16)10-4-3-9(18)7-11(10)19;13-6-1-2-7(8(14)5-6)9-10(11(17)18)16-3-4-19-12(16)15-9/h3-8H,1-2H3;1-5H,(H,17,18).
What are the key properties of 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole?
6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole has a molecular weight of 650.57 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazole-5-carboxylic acid;6-(2,4-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 162209244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).