propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23Cl2N3O5S — CID 3434295

About propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3434295) has the molecular formula C26H23Cl2N3O5S and a molecular weight of 560.46 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3434295
• Molecular Formula: C26H23Cl2N3O5S
• Molecular Weight: 560.46 g/mol
• Exact Mass: 559.07
• IUPAC Name: propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3cc(Cl)ccc3OCC(N)=O)c2=O)=N1
• InChI: InChI=1S/C26H23Cl2N3O5S/c1-13(2)36-25(34)22-14(3)30-26-31(23(22)15-4-6-17(27)7-5-15)24(33)20(37-26)11-16-10-18(28)8-9-19(16)35-12-21(29)32/h4-11,13,23H,12H2,1-3H3,(H2,29,32)
• InChIKey: QFPQNZPLWINNIM-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3434295) is propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3cc(Cl)ccc3OCC(N)=O)c2=O)=N1.

What is the InChIKey of propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QFPQNZPLWINNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O5S/c1-13(2)36-25(34)22-14(3)30-26-31(23(22)15-4-6-17(27)7-5-15)24(33)20(37-26)11-16-10-18(28)8-9-19(16)35-12-21(29)32/h4-11,13,23H,12H2,1-3H3,(H2,29,32).

What are the key properties of propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3434295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).