ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H40N2O6S — CID 129442378

About ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442378) has the molecular formula C37H40N2O6S and a molecular weight of 640.80 g/mol. Its IUPAC name is ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442378
• Molecular Formula: C37H40N2O6S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.26
• IUPAC Name: ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C37H40N2O6S/c1-8-43-28-17-16-25(20-30(28)44-9-2)34-32(36(41)45-10-3)33(24-14-12-11-13-15-24)38-37-39(34)35(40)31(46-37)21-26-19-27(22(4)5)29(42-7)18-23(26)6/h11-22,34H,8-10H2,1-7H3/t34-/m1/s1
• InChIKey: GNFUCFWMIFEYHS-UUWRZZSWSA-N
• XLogP: 6.17
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442378) is ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1.

What is the InChIKey of ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GNFUCFWMIFEYHS-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H40N2O6S/c1-8-43-28-17-16-25(20-30(28)44-9-2)34-32(36(41)45-10-3)33(24-14-12-11-13-15-24)38-37-39(34)35(40)31(46-37)21-26-19-27(22(4)5)29(42-7)18-23(26)6/h11-22,34H,8-10H2,1-7H3/t34-/m1/s1.

What are the key properties of ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3,4-diethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).