2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H32N2O8S — CID 5119162

About 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5119162) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5119162
• Molecular Formula: C30H32N2O8S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C30H32N2O8S/c1-16(2)15-40-29(35)24-17(3)31-30-32(25(24)19-8-10-20(11-9-19)28(34)39-7)27(33)23(41-30)14-18-12-21(36-4)26(38-6)22(13-18)37-5/h8-14,16,25H,15H2,1-7H3
• InChIKey: GMZNLFPDRXQTFU-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5119162) is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1.

What is the InChIKey of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GMZNLFPDRXQTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-16(2)15-40-29(35)24-17(3)31-30-32(25(24)19-8-10-20(11-9-19)28(34)39-7)27(33)23(41-30)14-18-12-21(36-4)26(38-6)22(13-18)37-5/h8-14,16,25H,15H2,1-7H3.

What are the key properties of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5119162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).