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

C31H27IN2O4S — CID 126043971

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

methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043971) has the molecular formula C31H27IN2O4S and a molecular weight of 650.54 g/mol. Its IUPAC name is methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043971
• Molecular Formula: C31H27IN2O4S
• Molecular Weight: 650.54 g/mol
• Exact Mass: 650.07
• IUPAC Name: methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCc4cccc(C)c4)c(I)c3)c2=O)=N1
• InChI: InChI=1S/C31H27IN2O4S/c1-4-24-27(30(36)37-3)28(22-11-6-5-7-12-22)34-29(35)26(39-31(34)33-24)17-20-13-14-25(23(32)16-20)38-18-21-10-8-9-19(2)15-21/h5-17,28H,4,18H2,1-3H3/b26-17-/t28-/m0/s1
• InChIKey: SSWZMHCTGWGKEK-ASZNLBCTSA-N
• XLogP: 5.29
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.54
LogP ≤ 5	5.29
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 methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043971) is methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCc4cccc(C)c4)c(I)c3)c2=O)=N1.

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

The InChIKey is SSWZMHCTGWGKEK-ASZNLBCTSA-N. The full InChI is InChI=1S/C31H27IN2O4S/c1-4-24-27(30(36)37-3)28(22-11-6-5-7-12-22)34-29(35)26(39-31(34)33-24)17-20-13-14-25(23(32)16-20)38-18-21-10-8-9-19(2)15-21/h5-17,28H,4,18H2,1-3H3/b26-17-/t28-/m0/s1.

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

methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 650.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-7-ethyl-2-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).