ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22IN3O8S — CID 124599248

About ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599248) has the molecular formula C25H22IN3O8S and a molecular weight of 651.44 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599248
• Molecular Formula: C25H22IN3O8S
• Molecular Weight: 651.44 g/mol
• Exact Mass: 651.02
• IUPAC Name: ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)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\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H22IN3O8S/c1-5-37-24(32)20-12(2)27-25-28(21(20)14-6-7-17(35-3)18(11-14)36-4)23(31)19(38-25)10-13-8-15(26)22(30)16(9-13)29(33)34/h6-11,21,30H,5H2,1-4H3/b19-10-/t21-/m0/s1
• InChIKey: HWRPSQYFXQYKKB-LYFUXTGPSA-N
• XLogP: 3.03
• TPSA: 142.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.44
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599248) is ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)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-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)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\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HWRPSQYFXQYKKB-LYFUXTGPSA-N. The full InChI is InChI=1S/C25H22IN3O8S/c1-5-37-24(32)20-12(2)27-25-28(21(20)14-6-7-17(35-3)18(11-14)36-4)23(31)19(38-25)10-13-8-15(26)22(30)16(9-13)29(33)34/h6-11,21,30H,5H2,1-4H3/b19-10-/t21-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 651.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).