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

C29H30N2O6S — CID 6528826

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

2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6528826) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6528826
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O
• InChI: InChI=1S/C29H30N2O6S/c1-16(2)15-36-28(34)25-18(4)30-29-31(27(33)24(38-29)13-20-9-7-17(3)8-10-20)26(25)21-11-12-22(37-19(5)32)23(14-21)35-6/h7-14,16,26H,15H2,1-6H3/b24-13-
• InChIKey: FYRVORGUEJRXKY-CFRMEGHHSA-N
• XLogP: 3.68
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6528826) is 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is FYRVORGUEJRXKY-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-16(2)15-36-28(34)25-18(4)30-29-31(27(33)24(38-29)13-20-9-7-17(3)8-10-20)26(25)21-11-12-22(37-19(5)32)23(14-21)35-6/h7-14,16,26H,15H2,1-6H3/b24-13-.

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

2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6528826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).