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

C31H31N3O4S — CID 3975211

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

propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3975211) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-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 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3975211
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-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=c3sc(=Cc4cc(C)n(-c5ccccc5)c4C)c(=O)n32)cc1
• InChI: InChI=1S/C31H31N3O4S/c1-18(2)38-30(36)27-20(4)32-31-34(28(27)22-12-14-25(37-6)15-13-22)29(35)26(39-31)17-23-16-19(3)33(21(23)5)24-10-8-7-9-11-24/h7-18,28H,1-6H3
• InChIKey: DROJTSIABUKDOY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-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 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3975211) is propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-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 2-[(2,5-dimethyl-1-phenylpyrrol-3-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 2-[(2,5-dimethyl-1-phenylpyrrol-3-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=c3sc(=Cc4cc(C)n(-c5ccccc5)c4C)c(=O)n32)cc1.

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

The InChIKey is DROJTSIABUKDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-18(2)38-30(36)27-20(4)32-31-34(28(27)22-12-14-25(37-6)15-13-22)29(35)26(39-31)17-23-16-19(3)33(21(23)5)24-10-8-7-9-11-24/h7-18,28H,1-6H3.

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

propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3975211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).