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

C32H30N2O6S — CID 6001639

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

2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6001639) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-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-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6001639
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-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\c4cccc5ccccc45)c(=O)n32)ccc1OC(C)=O
• InChI: InChI=1S/C32H30N2O6S/c1-18(2)17-39-31(37)28-19(3)33-32-34(29(28)23-13-14-25(40-20(4)35)26(15-23)38-5)30(36)27(41-32)16-22-11-8-10-21-9-6-7-12-24(21)22/h6-16,18,29H,17H2,1-5H3/b27-16-
• InChIKey: DRZSENPWFSPKNA-YUMHPJSZSA-N
• XLogP: 4.52
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.52
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-(naphthalen-1-ylmethylidene)-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-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6001639) is 2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-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-(naphthalen-1-ylmethylidene)-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-(naphthalen-1-ylmethylidene)-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\c4cccc5ccccc45)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is DRZSENPWFSPKNA-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-18(2)17-39-31(37)28-19(3)33-32-34(29(28)23-13-14-25(40-20(4)35)26(15-23)38-5)30(36)27(41-32)16-22-11-8-10-21-9-6-7-12-24(21)22/h6-16,18,29H,17H2,1-5H3/b27-16-.

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

2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 4.52, 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-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6001639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).