tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

C24H26FN7O4S2 — CID 139308305

IUPACtert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C24H26FN7O4S2/c1-24(2,3)36-23(33)32-13-12-30(38(32,34)35)11-10-27-21-26-9-8-18(28-21)20-19(16-4-6-17(25)7-5-16)29-22-31(20)14-15-37-22/h4-9,14-15H,10-13H2,1-3H3,(H,26,27,28)
InChIKeyDIRCUQFMJHVUIM-UHFFFAOYSA-N
MW559.65 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 139308305) has the molecular formula C24H26FN7O4S2 and a molecular weight of 559.65 g/mol. Its IUPAC name is tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
PubChem CID139308305
Molecular FormulaC24H26FN7O4S2
Molecular Weight559.65 g/mol
Exact Mass559.15
IUPAC Nametert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)S1(=O)=O
InChIInChI=1S/C24H26FN7O4S2/c1-24(2,3)36-23(33)32-13-12-30(38(32,34)35)11-10-27-21-26-9-8-18(28-21)20-19(16-4-6-17(25)7-5-16)29-22-31(20)14-15-37-22/h4-9,14-15H,10-13H2,1-3H3,(H,26,27,28)
InChIKeyDIRCUQFMJHVUIM-UHFFFAOYSA-N
XLogP3.87
TPSA122.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (CID 139308305) is tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)S1(=O)=O.
What is the InChIKey of tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The InChIKey is DIRCUQFMJHVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O4S2/c1-24(2,3)36-23(33)32-13-12-30(38(32,34)35)11-10-27-21-26-9-8-18(28-21)20-19(16-4-6-17(25)7-5-16)29-22-31(20)14-15-37-22/h4-9,14-15H,10-13H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 139308305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).