2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33N3O7S — CID 3542043

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

2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3542043) has the molecular formula C30H33N3O7S and a molecular weight of 579.68 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3542043
• Molecular Formula: C30H33N3O7S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(N)=O)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C30H33N3O7S/c1-17(2)20-7-9-21(10-8-20)27-26(29(36)39-13-12-37-4)18(3)32-30-33(27)28(35)24(41-30)15-19-6-11-22(23(14-19)38-5)40-16-25(31)34/h6-11,14-15,17,27H,12-13,16H2,1-5H3,(H2,31,34)
• InChIKey: FOOOBJDZGATQLQ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 131.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3542043) is 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(N)=O)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is FOOOBJDZGATQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7S/c1-17(2)20-7-9-21(10-8-20)27-26(29(36)39-13-12-37-4)18(3)32-30-33(27)28(35)24(41-30)15-19-6-11-22(23(14-19)38-5)40-16-25(31)34/h6-11,14-15,17,27H,12-13,16H2,1-5H3,(H2,31,34).

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

2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 579.68 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 3542043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).