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

C29H22IN3O7S — CID 124602049

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

ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602049) has the molecular formula C29H22IN3O7S and a molecular weight of 683.48 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124602049
• Molecular Formula: C29H22IN3O7S
• Molecular Weight: 683.48 g/mol
• Exact Mass: 683.02
• IUPAC Name: ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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(OC)cc1
• InChI: InChI=1S/C29H22IN3O7S/c1-3-40-28(36)23-24(17-7-5-4-6-8-17)31-29-32(25(23)18-9-11-19(39-2)12-10-18)27(35)22(41-29)15-16-13-20(30)26(34)21(14-16)33(37)38/h4-15,25,34H,3H2,1-2H3/b22-15-/t25-/m0/s1
• InChIKey: UNQMYTJKAAESMR-GMPUOFRTSA-N
• XLogP: 4.16
• TPSA: 133.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.48
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602049) is ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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(OC)cc1.

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

The InChIKey is UNQMYTJKAAESMR-GMPUOFRTSA-N. The full InChI is InChI=1S/C29H22IN3O7S/c1-3-40-28(36)23-24(17-7-5-4-6-8-17)31-29-32(25(23)18-9-11-19(39-2)12-10-18)27(35)22(41-29)15-16-13-20(30)26(34)21(14-16)33(37)38/h4-15,25,34H,3H2,1-2H3/b22-15-/t25-/m0/s1.

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

ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 683.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).