(2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C37H33N3O5S — CID 40737582

About (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 40737582) has the molecular formula C37H33N3O5S and a molecular weight of 631.75 g/mol. Its IUPAC name is (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 40737582
• Molecular Formula: C37H33N3O5S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.21
• IUPAC Name: (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(COc5ccccc5C)c4)c(=O)n32)cc1
• InChI: InChI=1S/C37H33N3O5S/c1-23-10-8-9-13-30(23)45-22-27-20-25(14-19-31(27)44-4)21-32-36(42)40-34(26-15-17-29(43-3)18-16-26)33(24(2)38-37(40)46-32)35(41)39-28-11-6-5-7-12-28/h5-21,34H,22H2,1-4H3,(H,39,41)/b32-21+/t34-/m1/s1
• InChIKey: FCRHPCOFNIBFAN-RZCKFYKVSA-N
• XLogP: 5.78
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 40737582) is (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(COc5ccccc5C)c4)c(=O)n32)cc1.

What is the InChIKey of (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is FCRHPCOFNIBFAN-RZCKFYKVSA-N. The full InChI is InChI=1S/C37H33N3O5S/c1-23-10-8-9-13-30(23)45-22-27-20-25(14-19-31(27)44-4)21-32-36(42)40-34(26-15-17-29(43-3)18-16-26)33(24(2)38-37(40)46-32)35(41)39-28-11-6-5-7-12-28/h5-21,34H,22H2,1-4H3,(H,39,41)/b32-21+/t34-/m1/s1.

What are the key properties of (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 631.75 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 40737582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).