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

C27H28N2O4S — CID 126053417

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

methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126053417) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxyphenyl]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-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126053417
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxyphenyl]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\c3ccc(O[C@@H](C)CC)cc3)c2=O)=N1
• InChI: InChI=1S/C27H28N2O4S/c1-5-17(3)33-20-14-12-18(13-15-20)16-22-25(30)29-24(19-10-8-7-9-11-19)23(26(31)32-4)21(6-2)28-27(29)34-22/h7-17,24H,5-6H2,1-4H3/b22-16-/t17-,24-/m0/s1
• InChIKey: LWIKLIKCIGMFCI-UOKYKWPKSA-N
• XLogP: 3.98
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxyphenyl]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-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126053417) is methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxyphenyl]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-[[4-[(2S)-butan-2-yl]oxyphenyl]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-[[4-[(2S)-butan-2-yl]oxyphenyl]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\c3ccc(O[C@@H](C)CC)cc3)c2=O)=N1.

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

The InChIKey is LWIKLIKCIGMFCI-UOKYKWPKSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-5-17(3)33-20-14-12-18(13-15-20)16-22-25(30)29-24(19-10-8-7-9-11-19)23(26(31)32-4)21(6-2)28-27(29)34-22/h7-17,24H,5-6H2,1-4H3/b22-16-/t17-,24-/m0/s1.

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

methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.98, 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-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126053417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).