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

C31H26IN3O6S — CID 126002437

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

ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126002437) has the molecular formula C31H26IN3O6S and a molecular weight of 695.54 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126002437
• Molecular Formula: C31H26IN3O6S
• Molecular Weight: 695.54 g/mol
• Exact Mass: 695.06
• IUPAC Name: ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H26IN3O6S/c1-4-41-30(38)25-26(20-8-6-5-7-9-20)33-31-34(27(25)21-12-10-19(11-13-21)17(2)3)29(37)24(42-31)16-18-14-22(32)28(36)23(15-18)35(39)40/h5-17,27,36H,4H2,1-3H3/b24-16-/t27-/m0/s1
• InChIKey: NMWYGOCCAIUKRF-QFDNUGPTSA-N
• XLogP: 5.28
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126002437) is ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is NMWYGOCCAIUKRF-QFDNUGPTSA-N. The full InChI is InChI=1S/C31H26IN3O6S/c1-4-41-30(38)25-26(20-8-6-5-7-9-20)33-31-34(27(25)21-12-10-19(11-13-21)17(2)3)29(37)24(42-31)16-18-14-22(32)28(36)23(15-18)35(39)40/h5-17,27,36H,4H2,1-3H3/b24-16-/t27-/m0/s1.

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

ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 695.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126002437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).