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

C25H30FN7O4S2 — CID 145437336

About tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1-hydroxy-1-methyl-1-oxo-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-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 145437336) has the molecular formula C25H30FN7O4S2 and a molecular weight of 575.69 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-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate
• PubChem CID: 145437336
• Molecular Formula: C25H30FN7O4S2
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.18
• IUPAC Name: tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)S1(C)(=O)O
• InChI: InChI=1S/C25H30FN7O4S2/c1-25(2,3)37-24(34)33-14-13-31(39(33,4,35)36)12-11-28-22-27-10-9-19(29-22)21-20(17-5-7-18(26)8-6-17)30-23-32(21)15-16-38-23/h5-10,15-16H,11-14H2,1-4H3,(H,35,36)(H,27,28,29)
• InChIKey: PZILTHWEGUUVOE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-hydroxy-1-methyl-1-oxo-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-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate (CID 145437336) is tert-butyl 5-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1-hydroxy-1-methyl-1-oxo-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-hydroxy-1-methyl-1-oxo-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-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)S1(C)(=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-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate?

The InChIKey is PZILTHWEGUUVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4S2/c1-25(2,3)37-24(34)33-14-13-31(39(33,4,35)36)12-11-28-22-27-10-9-19(29-22)21-20(17-5-7-18(26)8-6-17)30-23-32(21)15-16-38-23/h5-10,15-16H,11-14H2,1-4H3,(H,35,36)(H,27,28,29).

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-hydroxy-1-methyl-1-oxo-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-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 575.69 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxy-1-methyl-1-oxo-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 145437336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).