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

C33H31ClN2O5S — CID 3945412

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

propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3945412) has the molecular formula C33H31ClN2O5S and a molecular weight of 603.14 g/mol. Its IUPAC name is propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3945412
• Molecular Formula: C33H31ClN2O5S
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.16
• IUPAC Name: propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H31ClN2O5S/c1-5-39-27-17-23(11-16-26(27)40-19-22-9-7-6-8-10-22)18-28-31(37)36-30(24-12-14-25(34)15-13-24)29(32(38)41-20(2)3)21(4)35-33(36)42-28/h6-18,20,30H,5,19H2,1-4H3
• InChIKey: PTDHDORCCJKFSX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3945412) is propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1ccccc1.

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

The InChIKey is PTDHDORCCJKFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O5S/c1-5-39-27-17-23(11-16-26(27)40-19-22-9-7-6-8-10-22)18-28-31(37)36-30(24-12-14-25(34)15-13-24)29(32(38)41-20(2)3)21(4)35-33(36)42-28/h6-18,20,30H,5,19H2,1-4H3.

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

propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.14 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(4-chlorophenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3945412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).