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

C44H42N4O4S2 — CID 5259259

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

benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5259259) has the molecular formula C44H42N4O4S2 and a molecular weight of 754.98 g/mol. Its IUPAC name is benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5259259
• Molecular Formula: C44H42N4O4S2
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.26
• IUPAC Name: benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCCC(C)C)c(C)c4)c(=O)n32)cc1
• InChI: InChI=1S/C44H42N4O4S2/c1-28(2)22-23-51-37-21-18-33(24-29(37)3)40-34(26-47(46-40)35-14-10-7-11-15-35)25-38-42(49)48-41(32-16-19-36(53-5)20-17-32)39(30(4)45-44(48)54-38)43(50)52-27-31-12-8-6-9-13-31/h6-21,24-26,28,41H,22-23,27H2,1-5H3
• InChIKey: ZLSOIXDIZMBMMY-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 87.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5259259) is benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCCC(C)C)c(C)c4)c(=O)n32)cc1.

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

The InChIKey is ZLSOIXDIZMBMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O4S2/c1-28(2)22-23-51-37-21-18-33(24-29(37)3)40-34(26-47(46-40)35-14-10-7-11-15-35)25-38-42(49)48-41(32-16-19-36(53-5)20-17-32)39(30(4)45-44(48)54-38)43(50)52-27-31-12-8-6-9-13-31/h6-21,24-26,28,41H,22-23,27H2,1-5H3.

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

benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 754.98 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5259259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).