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

C28H23N3O4S — CID 4996281

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

2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4996281) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4996281
• Molecular Formula: C28H23N3O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.14
• IUPAC Name: 2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cccc(O)c4)c(=O)n32)c1
• InChI: InChI=1S/C28H23N3O4S/c1-17-24(26(33)30-20-10-4-3-5-11-20)25(19-9-7-13-22(16-19)35-2)31-27(34)23(36-28(31)29-17)15-18-8-6-12-21(32)14-18/h3-16,25,32H,1-2H3,(H,30,33)
• InChIKey: UMYDDVQLLJYNMT-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4996281) is 2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cccc(O)c4)c(=O)n32)c1.

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

The InChIKey is UMYDDVQLLJYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-17-24(26(33)30-20-10-4-3-5-11-20)25(19-9-7-13-22(16-19)35-2)31-27(34)23(36-28(31)29-17)15-18-8-6-12-21(32)14-18/h3-16,25,32H,1-2H3,(H,30,33).

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

2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4996281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).