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

C34H31BrClIN2O6S — CID 126047119

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

ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047119) has the molecular formula C34H31BrClIN2O6S and a molecular weight of 837.96 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047119
• Molecular Formula: C34H31BrClIN2O6S
• Molecular Weight: 837.96 g/mol
• Exact Mass: 835.98
• IUPAC Name: ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(I)cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C34H31BrClIN2O6S/c1-6-43-33(41)29-19(4)38-34-39(30(29)22-9-12-26(45-18(2)3)27(16-22)42-5)32(40)28(46-34)15-21-13-24(35)31(25(36)14-21)44-17-20-7-10-23(37)11-8-20/h7-16,18,30H,6,17H2,1-5H3/b28-15-/t30-/m0/s1
• InChIKey: UDANLISTPJUODO-BXMULHQWSA-N
• XLogP: 7.19
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047119) is ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(I)cc4)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is UDANLISTPJUODO-BXMULHQWSA-N. The full InChI is InChI=1S/C34H31BrClIN2O6S/c1-6-43-33(41)29-19(4)38-34-39(30(29)22-9-12-26(45-18(2)3)27(16-22)42-5)32(40)28(46-34)15-21-13-24(35)31(25(36)14-21)44-17-20-7-10-23(37)11-8-20/h7-16,18,30H,6,17H2,1-5H3/b28-15-/t30-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 837.96 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).