(2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H30BrN3O4S — CID 124602167

About (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124602167) has the molecular formula C35H30BrN3O4S and a molecular weight of 668.61 g/mol. Its IUPAC name is (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 124602167
• Molecular Formula: C35H30BrN3O4S
• Molecular Weight: 668.61 g/mol
• Exact Mass: 667.11
• IUPAC Name: (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C)cc5Br)o4)c(=O)n32)cc1
• InChI: InChI=1S/C35H30BrN3O4S/c1-19-7-14-28(21(3)16-19)38-33(40)31-22(4)37-35-39(32(31)23-8-10-24(42-5)11-9-23)34(41)30(44-35)18-25-12-15-29(43-25)26-13-6-20(2)17-27(26)36/h6-18,32H,1-5H3,(H,38,40)/b30-18-/t32-/m0/s1
• InChIKey: ANTBPOXUCAUUJB-KFOJKGMOSA-N
• XLogP: 6.83
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.61
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124602167) is (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C)cc5Br)o4)c(=O)n32)cc1.

What is the InChIKey of (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ANTBPOXUCAUUJB-KFOJKGMOSA-N. The full InChI is InChI=1S/C35H30BrN3O4S/c1-19-7-14-28(21(3)16-19)38-33(40)31-22(4)37-35-39(32(31)23-8-10-24(42-5)11-9-23)34(41)30(44-35)18-25-12-15-29(43-25)26-13-6-20(2)17-27(26)36/h6-18,32H,1-5H3,(H,38,40)/b30-18-/t32-/m0/s1.

What are the key properties of (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 668.61 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124602167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).