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

C29H28ClN5O2S — CID 4773384

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

5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4773384) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4773384
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCn1nc(C)c(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C
• InChI: InChI=1S/C29H28ClN5O2S/c1-6-34-19(5)22(17(3)33-34)15-24-28(37)35-26(20-11-13-21(30)14-12-20)25(18(4)31-29(35)38-24)27(36)32-23-10-8-7-9-16(23)2/h7-15,26H,6H2,1-5H3,(H,32,36)
• InChIKey: UEJHXCMDAKQMTQ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4773384) is 5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCn1nc(C)c(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C.

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

The InChIKey is UEJHXCMDAKQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-6-34-19(5)22(17(3)33-34)15-24-28(37)35-26(20-11-13-21(30)14-12-20)25(18(4)31-29(35)38-24)27(36)32-23-10-8-7-9-16(23)2/h7-15,26H,6H2,1-5H3,(H,32,36).

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

5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 546.10 g/mol, XLogP of 4.67, 5 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-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4773384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).