(5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H29N3O6S — CID 1018390

About (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 1018390) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 1018390
• Molecular Formula: C31H29N3O6S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.18
• IUPAC Name: (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C31H29N3O6S/c1-5-40-22-13-11-20(12-14-22)27-26(29(36)33-21-9-7-6-8-10-21)18(2)32-31-34(27)30(37)25(41-31)17-19-15-23(38-3)28(35)24(16-19)39-4/h6-17,27,35H,5H2,1-4H3,(H,33,36)/t27-/m0/s1
• InChIKey: UVIFFDICVLPHPJ-MHZLTWQESA-N
• XLogP: 4.00
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 1018390) is (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1.

What is the InChIKey of (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is UVIFFDICVLPHPJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29N3O6S/c1-5-40-22-13-11-20(12-14-22)27-26(29(36)33-21-9-7-6-8-10-21)18(2)32-31-34(27)30(37)25(41-31)17-19-15-23(38-3)28(35)24(16-19)39-4/h6-17,27,35H,5H2,1-4H3,(H,33,36)/t27-/m0/s1.

What are the key properties of (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1018390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).