ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35N3O3S — CID 4309371

About ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4309371) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4309371
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCCC4)c(C)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H35N3O3S/c1-6-37-30(36)27-21(5)32-31-34(28(27)24-12-10-23(11-13-24)19(2)3)29(35)26(38-31)18-22-9-14-25(20(4)17-22)33-15-7-8-16-33/h9-14,17-19,28H,6-8,15-16H2,1-5H3
• InChIKey: WSKBGFFYMNBGJD-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4309371) is ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCCC4)c(C)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is WSKBGFFYMNBGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-6-37-30(36)27-21(5)32-31-34(28(27)24-12-10-23(11-13-24)19(2)3)29(35)26(38-31)18-22-9-14-25(20(4)17-22)33-15-7-8-16-33/h9-14,17-19,28H,6-8,15-16H2,1-5H3.

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

ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.71 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4309371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).