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

C45H42N4O6S — CID 5259264

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

benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5259264) has the molecular formula C45H42N4O6S and a molecular weight of 766.92 g/mol. Its IUPAC name is benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5259264
• Molecular Formula: C45H42N4O6S
• Molecular Weight: 766.92 g/mol
• Exact Mass: 766.28
• IUPAC Name: benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(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/C45H42N4O6S/c1-28(2)22-23-54-37-21-20-34(24-29(37)3)40-35(26-48(47-40)36-14-10-7-11-15-36)25-38-42(50)49-41(32-16-18-33(19-17-32)43(51)53-5)39(30(4)46-45(49)56-38)44(52)55-27-31-12-8-6-9-13-31/h6-21,24-26,28,41H,22-23,27H2,1-5H3
• InChIKey: DAJSMOHDFRWSNO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 114.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.92
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5259264) is benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(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 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DAJSMOHDFRWSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N4O6S/c1-28(2)22-23-54-37-21-20-34(24-29(37)3)40-35(26-48(47-40)36-14-10-7-11-15-36)25-38-42(50)49-41(32-16-18-33(19-17-32)43(51)53-5)39(30(4)46-45(49)56-38)44(52)55-27-31-12-8-6-9-13-31/h6-21,24-26,28,41H,22-23,27H2,1-5H3.

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

benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 766.92 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5259264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).