ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H22ClIN2O4S — CID 124597556

About ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124597556) has the molecular formula C29H22ClIN2O4S and a molecular weight of 656.93 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124597556
• Molecular Formula: C29H22ClIN2O4S
• Molecular Weight: 656.93 g/mol
• Exact Mass: 656.00
• IUPAC Name: ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H22ClIN2O4S/c1-3-37-28(35)24-25(18-7-5-4-6-8-18)32-29-33(26(24)19-10-12-20(30)13-11-19)27(34)23(38-29)16-17-9-14-22(36-2)21(31)15-17/h4-16,26H,3H2,1-2H3/b23-16+/t26-/m1/s1
• InChIKey: MJTIGALEYVEFOK-CINCIDGWSA-N
• XLogP: 5.20
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124597556) is ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is MJTIGALEYVEFOK-CINCIDGWSA-N. The full InChI is InChI=1S/C29H22ClIN2O4S/c1-3-37-28(35)24-25(18-7-5-4-6-8-18)32-29-33(26(24)19-10-12-20(30)13-11-19)27(34)23(38-29)16-17-9-14-22(36-2)21(31)15-17/h4-16,26H,3H2,1-2H3/b23-16+/t26-/m1/s1.

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

ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 656.93 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124597556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).