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

C32H38N2O6S — CID 6168267

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

2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168267) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-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: 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168267
• Molecular Formula: C32H38N2O6S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-methylpropyl (2Z)-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)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C32H38N2O6S/c1-7-8-9-16-39-24-13-11-23(12-14-24)29-28(31(36)40-19-20(2)3)21(4)33-32-34(29)30(35)27(41-32)18-22-10-15-25(37-5)26(17-22)38-6/h10-15,17-18,20,29H,7-9,16,19H2,1-6H3/b27-18-
• InChIKey: JUOYLDRLFMTETF-IMRQLAEWSA-N
• XLogP: 5.02
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	5.02
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 2-methylpropyl (2Z)-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 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168267) is 2-methylpropyl (2Z)-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 2-methylpropyl (2Z)-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 2-methylpropyl (2Z)-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)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1.

What is the InChIKey of 2-methylpropyl (2Z)-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 JUOYLDRLFMTETF-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-7-8-9-16-39-24-13-11-23(12-14-24)29-28(31(36)40-19-20(2)3)21(4)33-32-34(29)30(35)27(41-32)18-22-10-15-25(37-5)26(17-22)38-6/h10-15,17-18,20,29H,7-9,16,19H2,1-6H3/b27-18-.

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

2-methylpropyl (2Z)-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 578.73 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2Z)-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 6168267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).