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

C26H22ClN5O2S — CID 4774539

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

5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4774539) has the molecular formula C26H22ClN5O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4774539
• Molecular Formula: C26H22ClN5O2S
• Molecular Weight: 504.02 g/mol
• Exact Mass: 503.12
• IUPAC Name: 5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3cnn(C)c3)c2=O)=N1
• InChI: InChI=1S/C26H22ClN5O2S/c1-15-6-4-5-7-20(15)30-24(33)22-16(2)29-26-32(23(22)18-8-10-19(27)11-9-18)25(34)21(35-26)12-17-13-28-31(3)14-17/h4-14,23H,1-3H3,(H,30,33)
• InChIKey: QHCBKRQPDGQFHY-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)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4774539) is 5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3cnn(C)c3)c2=O)=N1.

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

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

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

5-(4-chlorophenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-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)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4774539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).