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

C29H32N2O5S — CID 126045860

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

methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045860) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]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-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045860
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1O[C@H](C)CC
• InChI: InChI=1S/C29H32N2O5S/c1-6-18(4)36-22-15-14-19(16-23(22)35-8-3)17-24-27(32)31-26(20-12-10-9-11-13-20)25(28(33)34-5)21(7-2)30-29(31)37-24/h9-18,26H,6-8H2,1-5H3/b24-17-/t18-,26+/m1/s1
• InChIKey: RAFMHIMPSPBTNB-BCHWNDAKSA-N
• XLogP: 4.37
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]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-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045860) is methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]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-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]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-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1O[C@H](C)CC.

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

The InChIKey is RAFMHIMPSPBTNB-BCHWNDAKSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-6-18(4)36-22-15-14-19(16-23(22)35-8-3)17-24-27(32)31-26(20-12-10-9-11-13-20)25(28(33)34-5)21(7-2)30-29(31)37-24/h9-18,26H,6-8H2,1-5H3/b24-17-/t18-,26+/m1/s1.

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

methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).