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

C29H32N2O7S — CID 6168350

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

methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168350) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168350
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC
• InChI: InChI=1S/C29H32N2O7S/c1-7-8-13-38-21-12-10-19(16-23(21)36-5)26-25(28(33)37-6)17(2)30-29-31(26)27(32)24(39-29)15-18-9-11-20(34-3)22(14-18)35-4/h9-12,14-16,26H,7-8,13H2,1-6H3/b24-15-
• InChIKey: CJMGNCWTDWDRRA-IWIPYMOSSA-N
• XLogP: 3.61
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168350) is methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC.

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

The InChIKey is CJMGNCWTDWDRRA-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-7-8-13-38-21-12-10-19(16-23(21)36-5)26-25(28(33)37-6)17(2)30-29-31(26)27(32)24(39-29)15-18-9-11-20(34-3)22(14-18)35-4/h9-12,14-16,26H,7-8,13H2,1-6H3/b24-15-.

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

methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6168350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).