ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H31N3O4S — CID 23855640

About ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23855640) has the molecular formula C32H31N3O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23855640
• Molecular Formula: C32H31N3O4S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.20
• IUPAC Name: ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccnc3)c(=O)n2C1c1cc(C(C)C)c(OC)cc1C
• InChI: InChI=1S/C32H31N3O4S/c1-6-39-31(37)27-28(22-12-8-7-9-13-22)34-32-35(30(36)26(40-32)16-21-11-10-14-33-18-21)29(27)24-17-23(19(2)3)25(38-5)15-20(24)4/h7-19,29H,6H2,1-5H3
• InChIKey: JHSUWEWLHYWOTM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23855640) is ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccnc3)c(=O)n2C1c1cc(C(C)C)c(OC)cc1C.

What is the InChIKey of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JHSUWEWLHYWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S/c1-6-39-31(37)27-28(22-12-8-7-9-13-22)34-32-35(30(36)26(40-32)16-21-11-10-14-33-18-21)29(27)24-17-23(19(2)3)25(38-5)15-20(24)4/h7-19,29H,6H2,1-5H3.

What are the key properties of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23855640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).