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

C37H36N4O5S2 — CID 4658899

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

2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4658899) has the molecular formula C37H36N4O5S2 and a molecular weight of 680.85 g/mol. Its IUPAC name is 2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4658899
• Molecular Formula: C37H36N4O5S2
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.21
• IUPAC Name: 2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC
• InChI: InChI=1S/C37H36N4O5S2/c1-22(2)21-46-36(43)32-23(3)38-37-41(34(32)24-12-15-28(47-6)16-13-24)35(42)31(48-37)19-26-20-40(27-10-8-7-9-11-27)39-33(26)25-14-17-29(44-4)30(18-25)45-5/h7-20,22,34H,21H2,1-6H3
• InChIKey: DQHYYWIFTACGDP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 96.94 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4658899) is 2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC.

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

The InChIKey is DQHYYWIFTACGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O5S2/c1-22(2)21-46-36(43)32-23(3)38-37-41(34(32)24-12-15-28(47-6)16-13-24)35(42)31(48-37)19-26-20-40(27-10-8-7-9-11-27)39-33(26)25-14-17-29(44-4)30(18-25)45-5/h7-20,22,34H,21H2,1-6H3.

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

2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 680.85 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4658899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).