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

C26H24ClN3O5S — CID 3579669

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

propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3579669) has the molecular formula C26H24ClN3O5S and a molecular weight of 526.01 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3579669
• Molecular Formula: C26H24ClN3O5S
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.11
• IUPAC Name: propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3cccc(OCC(N)=O)c3)c2=O)=N1
• InChI: InChI=1S/C26H24ClN3O5S/c1-14(2)35-25(33)22-15(3)29-26-30(23(22)18-9-4-5-10-19(18)27)24(32)20(36-26)12-16-7-6-8-17(11-16)34-13-21(28)31/h4-12,14,23H,13H2,1-3H3,(H2,28,31)
• InChIKey: LSNHPVWFWISHIY-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3579669) is propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-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-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3cccc(OCC(N)=O)c3)c2=O)=N1.

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

The InChIKey is LSNHPVWFWISHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-14(2)35-25(33)22-15(3)29-26-30(23(22)18-9-4-5-10-19(18)27)24(32)20(36-26)12-16-7-6-8-17(11-16)34-13-21(28)31/h4-12,14,23H,13H2,1-3H3,(H2,28,31).

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

propan-2-yl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.01 g/mol, XLogP of 2.70, 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-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3579669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).