ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H34N2O3S — CID 124539609

About ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539609) has the molecular formula C36H34N2O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124539609
• Molecular Formula: C36H34N2O3S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.23
• IUPAC Name: ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3c4ccccc4cc4ccccc34)c2=O)=N1
• InChI: InChI=1S/C36H34N2O3S/c1-5-11-30-32(35(40)41-6-2)33(24-18-16-23(17-19-24)22(3)4)38-34(39)31(42-36(38)37-30)21-29-27-14-9-7-12-25(27)20-26-13-8-10-15-28(26)29/h7-10,12-22,33H,5-6,11H2,1-4H3/b31-21-/t33-/m1/s1
• InChIKey: XSYBQCXPORJQIH-AZJUONQGSA-N
• XLogP: 7.01
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539609) is ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3c4ccccc4cc4ccccc34)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XSYBQCXPORJQIH-AZJUONQGSA-N. The full InChI is InChI=1S/C36H34N2O3S/c1-5-11-30-32(35(40)41-6-2)33(24-18-16-23(17-19-24)22(3)4)38-34(39)31(42-36(38)37-30)21-29-27-14-9-7-12-25(27)20-26-13-8-10-15-28(26)29/h7-10,12-22,33H,5-6,11H2,1-4H3/b31-21-/t33-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 574.75 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).