5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H22ClN5O2S — CID 4084819

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

5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4084819) has the molecular formula C26H22ClN5O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4084819
• Molecular Formula: C26H22ClN5O2S
• Molecular Weight: 504.02 g/mol
• Exact Mass: 503.12
• IUPAC Name: 5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)n2c(sc(=Cc3cn(C)nc3C)c2=O)=N1
• InChI: InChI=1S/C26H22ClN5O2S/c1-15-18(14-31(3)30-15)13-21-25(34)32-23(17-9-11-19(27)12-10-17)22(16(2)28-26(32)35-21)24(33)29-20-7-5-4-6-8-20/h4-14,23H,1-3H3,(H,29,33)
• InChIKey: HANXVFDKKPDYDJ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.02
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4084819) is 5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)n2c(sc(=Cc3cn(C)nc3C)c2=O)=N1.

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

The InChIKey is HANXVFDKKPDYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2S/c1-15-18(14-31(3)30-15)13-21-25(34)32-23(17-9-11-19(27)12-10-17)22(16(2)28-26(32)35-21)24(33)29-20-7-5-4-6-8-20/h4-14,23H,1-3H3,(H,29,33).

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

5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 504.02 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4084819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).