methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H23ClN4O3S — CID 44669916

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

methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44669916) has the molecular formula C31H23ClN4O3S and a molecular weight of 567.07 g/mol. Its IUPAC name is methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44669916
• Molecular Formula: C31H23ClN4O3S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.12
• IUPAC Name: methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccc(Cl)cc4)nn3-c3ccccc3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C31H23ClN4O3S/c1-19-27(30(38)39-2)28(21-9-5-3-6-10-21)35-29(37)26(40-31(35)33-19)18-24-17-25(20-13-15-22(32)16-14-20)34-36(24)23-11-7-4-8-12-23/h3-18,28H,1-2H3/b26-18+
• InChIKey: YWGYNKSSPRBAJY-NLRVBDNBSA-N
• XLogP: 4.91
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44669916) is methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccc(Cl)cc4)nn3-c3ccccc3)c(=O)n2C1c1ccccc1.

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

The InChIKey is YWGYNKSSPRBAJY-NLRVBDNBSA-N. The full InChI is InChI=1S/C31H23ClN4O3S/c1-19-27(30(38)39-2)28(21-9-5-3-6-10-21)35-29(37)26(40-31(35)33-19)18-24-17-25(20-13-15-22(32)16-14-20)34-36(24)23-11-7-4-8-12-23/h3-18,28H,1-2H3/b26-18+.

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

methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.07 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44669916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).