ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H25BrN2O7S — CID 99671059

About ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99671059) has the molecular formula C30H25BrN2O7S and a molecular weight of 637.51 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99671059
• Molecular Formula: C30H25BrN2O7S
• Molecular Weight: 637.51 g/mol
• Exact Mass: 636.06
• IUPAC Name: ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C30H25BrN2O7S/c1-5-38-29(36)26-16(2)32-30-33(27(26)19-8-12-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-11-13-22(40-21)18-6-9-20(31)10-7-18/h6-15,27H,5H2,1-4H3/b25-15-/t27-/m0/s1
• InChIKey: ZUJYXMGTKONGMF-MFCBUNOESA-N
• XLogP: 4.75
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.51
LogP ≤ 5	4.75
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 ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99671059) is ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is ZUJYXMGTKONGMF-MFCBUNOESA-N. The full InChI is InChI=1S/C30H25BrN2O7S/c1-5-38-29(36)26-16(2)32-30-33(27(26)19-8-12-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-11-13-22(40-21)18-6-9-20(31)10-7-18/h6-15,27H,5H2,1-4H3/b25-15-/t27-/m0/s1.

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

ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 637.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99671059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).