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

C28H22BrN3O4S — CID 4551685

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

2-[(3-bromo-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4551685) has the molecular formula C28H22BrN3O4S and a molecular weight of 576.47 g/mol. Its IUPAC name is 2-[(3-bromo-4-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-bromo-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4551685
• Molecular Formula: C28H22BrN3O4S
• Molecular Weight: 576.47 g/mol
• Exact Mass: 575.05
• IUPAC Name: 2-[(3-bromo-4-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(=Cc4ccc(O)c(Br)c4)c(=O)n32)c1
• InChI: InChI=1S/C28H22BrN3O4S/c1-16-24(26(34)31-19-8-4-3-5-9-19)25(18-7-6-10-20(15-18)36-2)32-27(35)23(37-28(32)30-16)14-17-11-12-22(33)21(29)13-17/h3-15,25,33H,1-2H3,(H,31,34)
• InChIKey: WKSFWXRKWSUZJK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.47
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-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-bromo-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4551685) is 2-[(3-bromo-4-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-bromo-4-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-bromo-4-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(=Cc4ccc(O)c(Br)c4)c(=O)n32)c1.

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

The InChIKey is WKSFWXRKWSUZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O4S/c1-16-24(26(34)31-19-8-4-3-5-9-19)25(18-7-6-10-20(15-18)36-2)32-27(35)23(37-28(32)30-16)14-17-11-12-22(33)21(29)13-17/h3-15,25,33H,1-2H3,(H,31,34).

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

2-[(3-bromo-4-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 576.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-4-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 4551685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).