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

C31H29N3O3S — CID 4572414

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

5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4572414) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4572414
• Molecular Formula: C31H29N3O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.19
• IUPAC Name: 5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(C(C)C)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C31H29N3O3S/c1-19(2)22-12-10-21(11-13-22)18-26-30(36)34-28(23-14-16-25(37-4)17-15-23)27(20(3)32-31(34)38-26)29(35)33-24-8-6-5-7-9-24/h5-19,28H,1-4H3,(H,33,35)
• InChIKey: VIVIYNGTTXHEHR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4572414) is 5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4ccc(C(C)C)cc4)c(=O)n32)cc1.

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

The InChIKey is VIVIYNGTTXHEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-19(2)22-12-10-21(11-13-22)18-26-30(36)34-28(23-14-16-25(37-4)17-15-23)27(20(3)32-31(34)38-26)29(35)33-24-8-6-5-7-9-24/h5-19,28H,1-4H3,(H,33,35).

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

5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4572414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).