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

C34H36N2O4S — CID 4676572

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

ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4676572) has the molecular formula C34H36N2O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4676572
• Molecular Formula: C34H36N2O4S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.24
• IUPAC Name: ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C34H36N2O4S/c1-6-8-19-40-28-18-17-24-11-9-10-12-26(24)27(28)20-29-32(37)36-31(25-15-13-23(14-16-25)21(3)4)30(33(38)39-7-2)22(5)35-34(36)41-29/h9-18,20-21,31H,6-8,19H2,1-5H3
• InChIKey: FNZWYGAGBOVQQL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4676572) is ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2.

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

The InChIKey is FNZWYGAGBOVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4S/c1-6-8-19-40-28-18-17-24-11-9-10-12-26(24)27(28)20-29-32(37)36-31(25-15-13-23(14-16-25)21(3)4)30(33(38)39-7-2)22(5)35-34(36)41-29/h9-18,20-21,31H,6-8,19H2,1-5H3.

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

ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.74 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-butoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4676572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).