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

C29H32N2O6S — CID 4628031

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

methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4628031) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4628031
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C29H32N2O6S/c1-6-7-8-15-37-21-12-10-20(11-13-21)26-25(28(33)36-5)18(2)30-29-31(26)27(32)24(38-29)17-19-9-14-22(34-3)23(16-19)35-4/h9-14,16-17,26H,6-8,15H2,1-5H3
• InChIKey: HBFOFEURUZPUPW-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4628031) is methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1.

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

The InChIKey is HBFOFEURUZPUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-6-7-8-15-37-21-12-10-20(11-13-21)26-25(28(33)36-5)18(2)30-29-31(26)27(32)24(38-29)17-19-9-14-22(34-3)23(16-19)35-4/h9-14,16-17,26H,6-8,15H2,1-5H3.

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

methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4628031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).