2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28N2O5S — CID 3940483

About 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3940483) has the molecular formula C33H28N2O5S and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3940483
• Molecular Formula: C33H28N2O5S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc34)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C33H28N2O5S/c1-20-29(32(37)40-17-16-38-2)30(25-14-8-9-15-27(25)39-3)35-31(36)28(41-33(35)34-20)19-26-23-12-6-4-10-21(23)18-22-11-5-7-13-24(22)26/h4-15,18-19,30H,16-17H2,1-3H3
• InChIKey: FSRUVUZGQNYZQY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3940483) is 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc34)c(=O)n2C1c1ccccc1OC.

What is the InChIKey of 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FSRUVUZGQNYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5S/c1-20-29(32(37)40-17-16-38-2)30(25-14-8-9-15-27(25)39-3)35-31(36)28(41-33(35)34-20)19-26-23-12-6-4-10-21(23)18-22-11-5-7-13-24(22)26/h4-15,18-19,30H,16-17H2,1-3H3.

What are the key properties of 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-(anthracen-9-ylmethylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3940483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).