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

C31H32N2O9S — CID 98172042

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

2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98172042) has the molecular formula C31H32N2O9S and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98172042
• Molecular Formula: C31H32N2O9S
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.18
• IUPAC Name: 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O
• InChI: InChI=1S/C31H32N2O9S/c1-16(2)15-40-30(37)27-17(3)32-31-33(28(27)21-9-11-23(42-19(5)35)25(14-21)39-7)29(36)26(43-31)13-20-8-10-22(41-18(4)34)24(12-20)38-6/h8-14,16,28H,15H2,1-7H3/b26-13+/t28-/m0/s1
• InChIKey: SIBNYNBKHWKPMT-INJWXVQMSA-N
• XLogP: 3.30
• TPSA: 131.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98172042) is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O.

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

The InChIKey is SIBNYNBKHWKPMT-INJWXVQMSA-N. The full InChI is InChI=1S/C31H32N2O9S/c1-16(2)15-40-30(37)27-17(3)32-31-33(28(27)21-9-11-23(42-19(5)35)25(14-21)39-7)29(36)26(43-31)13-20-8-10-22(41-18(4)34)24(12-20)38-6/h8-14,16,28H,15H2,1-7H3/b26-13+/t28-/m0/s1.

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

2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.67 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98172042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).