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

C29H23ClN2O7S — CID 98143444

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

methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143444) has the molecular formula C29H23ClN2O7S and a molecular weight of 579.03 g/mol. Its IUPAC name is methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98143444
• Molecular Formula: C29H23ClN2O7S
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.09
• IUPAC Name: methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C29H23ClN2O7S/c1-15-25(28(35)37-4)26(17-9-11-22(38-16(2)33)23(13-17)36-3)32-27(34)24(40-29(32)31-15)14-18-10-12-21(39-18)19-7-5-6-8-20(19)30/h5-14,26H,1-4H3/b24-14+/t26-/m1/s1
• InChIKey: HMONORCGEKWWKF-JAYSWQADSA-N
• XLogP: 4.26
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143444) is methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is HMONORCGEKWWKF-JAYSWQADSA-N. The full InChI is InChI=1S/C29H23ClN2O7S/c1-15-25(28(35)37-4)26(17-9-11-22(38-16(2)33)23(13-17)36-3)32-27(34)24(40-29(32)31-15)14-18-10-12-21(39-18)19-7-5-6-8-20(19)30/h5-14,26H,1-4H3/b24-14+/t26-/m1/s1.

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

methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.03 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).