methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31ClN2O6S — CID 5074360

About methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5074360) has the molecular formula C33H31ClN2O6S and a molecular weight of 619.14 g/mol. Its IUPAC name is methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5074360
• Molecular Formula: C33H31ClN2O6S
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.16
• IUPAC Name: methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(Cl)cc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3cccc(OCc4ccccc4)c3OC)c(=O)n21
• InChI: InChI=1S/C33H31ClN2O6S/c1-5-16-41-25-15-14-23(34)18-24(25)29-28(32(38)40-4)20(2)35-33-36(29)31(37)27(43-33)17-22-12-9-13-26(30(22)39-3)42-19-21-10-7-6-8-11-21/h6-15,17-18,29H,5,16,19H2,1-4H3
• InChIKey: VIINHXXOLPLVKS-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5074360) is methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(Cl)cc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3cccc(OCc4ccccc4)c3OC)c(=O)n21.

What is the InChIKey of methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VIINHXXOLPLVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O6S/c1-5-16-41-25-15-14-23(34)18-24(25)29-28(32(38)40-4)20(2)35-33-36(29)31(37)27(43-33)17-22-12-9-13-26(30(22)39-3)42-19-21-10-7-6-8-11-21/h6-15,17-18,29H,5,16,19H2,1-4H3.

What are the key properties of methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.14 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(5-chloro-2-propoxyphenyl)-2-[(2-methoxy-3-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5074360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).