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

C35H31BrN4O5S — CID 117069266

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

propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 117069266) has the molecular formula C35H31BrN4O5S and a molecular weight of 699.63 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 117069266
• Molecular Formula: C35H31BrN4O5S
• Molecular Weight: 699.63 g/mol
• Exact Mass: 698.12
• IUPAC Name: propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(OC)c(Br)c4)c(=O)n32)cc1
• InChI: InChI=1S/C35H31BrN4O5S/c1-20(2)45-34(42)30-21(3)37-35-40(32(30)22-11-14-26(43-4)15-12-22)33(41)29(46-35)18-24-19-39(25-9-7-6-8-10-25)38-31(24)23-13-16-28(44-5)27(36)17-23/h6-20,32H,1-5H3/b29-18+
• InChIKey: QWWNPQGHOSGYPV-RDRPBHBLSA-N
• XLogP: 5.82
• TPSA: 96.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 117069266) is propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(OC)c(Br)c4)c(=O)n32)cc1.

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

The InChIKey is QWWNPQGHOSGYPV-RDRPBHBLSA-N. The full InChI is InChI=1S/C35H31BrN4O5S/c1-20(2)45-34(42)30-21(3)37-35-40(32(30)22-11-14-26(43-4)15-12-22)33(41)29(46-35)18-24-19-39(25-9-7-6-8-10-25)38-31(24)23-13-16-28(44-5)27(36)17-23/h6-20,32H,1-5H3/b29-18+.

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

propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 699.63 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E)-2-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 117069266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).