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

C34H30N2O3S — CID 5291291

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

ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5291291) has the molecular formula C34H30N2O3S and a molecular weight of 546.69 g/mol. Its IUPAC name is ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5291291
• Molecular Formula: C34H30N2O3S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.20
• IUPAC Name: ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C34H30N2O3S/c1-5-39-33(38)30-21(4)35-34-36(31(30)23-16-14-22(15-17-23)20(2)3)32(37)29(40-34)19-28-26-12-8-6-10-24(26)18-25-11-7-9-13-27(25)28/h6-20,31H,5H2,1-4H3/b29-19+
• InChIKey: NJIYOIZMWBAETB-VUTHCHCSSA-N
• XLogP: 6.23
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.23
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 (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5291291) is ethyl (2E)-2-(anthracen-9-ylmethylidene)-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 (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is NJIYOIZMWBAETB-VUTHCHCSSA-N. The full InChI is InChI=1S/C34H30N2O3S/c1-5-39-33(38)30-21(4)35-34-36(31(30)23-16-14-22(15-17-23)20(2)3)32(37)29(40-34)19-28-26-12-8-6-10-24(26)18-25-11-7-9-13-27(25)28/h6-20,31H,5H2,1-4H3/b29-19+.

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

ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5291291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).