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

C35H37N3O4S — CID 126073357

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

ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126073357) has the molecular formula C35H37N3O4S and a molecular weight of 595.77 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126073357
• Molecular Formula: C35H37N3O4S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.25
• IUPAC Name: ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(N4CCCC4)cc3C)c2=O)=N1
• InChI: InChI=1S/C35H37N3O4S/c1-5-11-27-31(34(40)42-6-2)32(30-26-13-8-7-12-23(26)15-17-28(30)41-4)38-33(39)29(43-35(38)36-27)21-24-14-16-25(20-22(24)3)37-18-9-10-19-37/h7-8,12-17,20-21,32H,5-6,9-11,18-19H2,1-4H3/b29-21+/t32-/m1/s1
• InChIKey: INPORZVMOURPAW-IEIVDPGYSA-N
• XLogP: 5.65
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126073357) is ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(N4CCCC4)cc3C)c2=O)=N1.

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

The InChIKey is INPORZVMOURPAW-IEIVDPGYSA-N. The full InChI is InChI=1S/C35H37N3O4S/c1-5-11-27-31(34(40)42-6-2)32(30-26-13-8-7-12-23(26)15-17-28(30)41-4)38-33(39)29(43-35(38)36-27)21-24-14-16-25(20-22(24)3)37-18-9-10-19-37/h7-8,12-17,20-21,32H,5-6,9-11,18-19H2,1-4H3/b29-21+/t32-/m1/s1.

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

ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 595.77 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126073357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).