methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26Cl2N2O4S — CID 126038286

About methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038286) has the molecular formula C27H26Cl2N2O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126038286
• Molecular Formula: C27H26Cl2N2O4S
• Molecular Weight: 545.49 g/mol
• Exact Mass: 544.10
• IUPAC Name: methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]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(Cl)cc(Cl)c3O[C@@H](C)CC)c2=O)=N1
• InChI: InChI=1S/C27H26Cl2N2O4S/c1-5-15(3)35-24-17(12-18(28)14-19(24)29)13-21-25(32)31-23(16-10-8-7-9-11-16)22(26(33)34-4)20(6-2)30-27(31)36-21/h7-15,23H,5-6H2,1-4H3/b21-13+/t15-,23+/m0/s1
• InChIKey: BCCIWRFUKMDQGQ-MCVIYUGBSA-N
• XLogP: 5.28
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038286) is methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]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(Cl)cc(Cl)c3O[C@@H](C)CC)c2=O)=N1.

What is the InChIKey of methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BCCIWRFUKMDQGQ-MCVIYUGBSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4S/c1-5-15(3)35-24-17(12-18(28)14-19(24)29)13-21-25(32)31-23(16-10-8-7-9-11-16)22(26(33)34-4)20(6-2)30-27(31)36-21/h7-15,23H,5-6H2,1-4H3/b21-13+/t15-,23+/m0/s1.

What are the key properties of methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 545.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).