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

C31H26BrIN2O4S — CID 126039958

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

methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039958) has the molecular formula C31H26BrIN2O4S and a molecular weight of 729.43 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126039958
• Molecular Formula: C31H26BrIN2O4S
• Molecular Weight: 729.43 g/mol
• Exact Mass: 727.98
• IUPAC Name: methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-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\c3cc(Br)c(OCc4ccc(C)cc4)c(I)c3)c2=O)=N1
• InChI: InChI=1S/C31H26BrIN2O4S/c1-4-24-26(30(37)38-3)27(21-8-6-5-7-9-21)35-29(36)25(40-31(35)34-24)16-20-14-22(32)28(23(33)15-20)39-17-19-12-10-18(2)11-13-19/h5-16,27H,4,17H2,1-3H3/b25-16-/t27-/m0/s1
• InChIKey: LYIHKPBNSZHHRZ-BIWBSIMWSA-N
• XLogP: 6.05
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.43
LogP ≤ 5	6.05
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)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039958) is methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-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\c3cc(Br)c(OCc4ccc(C)cc4)c(I)c3)c2=O)=N1.

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

The InChIKey is LYIHKPBNSZHHRZ-BIWBSIMWSA-N. The full InChI is InChI=1S/C31H26BrIN2O4S/c1-4-24-26(30(37)38-3)27(21-8-6-5-7-9-21)35-29(36)25(40-31(35)34-24)16-20-14-22(32)28(23(33)15-20)39-17-19-12-10-18(2)11-13-19/h5-16,27H,4,17H2,1-3H3/b25-16-/t27-/m0/s1.

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

methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 729.43 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).