diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C25H24F3N3O4S — CID 53261375

IUPACdiethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(C(F)(F)F)cc2)nc2sccn12
InChIInChI=1S/C25H24F3N3O4S/c1-5-34-22(32)17-13(3)29-14(4)18(23(33)35-6-2)19(17)21-20(30-24-31(21)11-12-36-24)15-7-9-16(10-8-15)25(26,27)28/h7-12,19,29H,5-6H2,1-4H3
InChIKeyANJOUUJMFGOCNW-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.44
Rot. Bonds6

About diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 53261375) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID53261375
Molecular FormulaC25H24F3N3O4S
Molecular Weight519.55 g/mol
Exact Mass519.14
IUPAC Namediethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(C(F)(F)F)cc2)nc2sccn12
InChIInChI=1S/C25H24F3N3O4S/c1-5-34-22(32)17-13(3)29-14(4)18(23(33)35-6-2)19(17)21-20(30-24-31(21)11-12-36-24)15-7-9-16(10-8-15)25(26,27)28/h7-12,19,29H,5-6H2,1-4H3
InChIKeyANJOUUJMFGOCNW-UHFFFAOYSA-N
XLogP5.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 53261375) is diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(C(F)(F)F)cc2)nc2sccn12.
What is the InChIKey of diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ANJOUUJMFGOCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-5-34-22(32)17-13(3)29-14(4)18(23(33)35-6-2)19(17)21-20(30-24-31(21)11-12-36-24)15-7-9-16(10-8-15)25(26,27)28/h7-12,19,29H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 53261375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).