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

C34H30N2O4S — CID 4231258

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

ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4231258) has the molecular formula C34H30N2O4S and a molecular weight of 562.69 g/mol. Its IUPAC name is ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4231258
• Molecular Formula: C34H30N2O4S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.19
• IUPAC Name: ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc34)c(=O)n2C1c1ccccc1OC(C)C
• InChI: InChI=1S/C34H30N2O4S/c1-5-39-33(38)30-21(4)35-34-36(31(30)26-16-10-11-17-28(26)40-20(2)3)32(37)29(41-34)19-27-24-14-8-6-12-22(24)18-23-13-7-9-15-25(23)27/h6-20,31H,5H2,1-4H3
• InChIKey: FBHVDGWFSULKDE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4231258) is ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is FBHVDGWFSULKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4S/c1-5-39-33(38)30-21(4)35-34-36(31(30)26-16-10-11-17-28(26)40-20(2)3)32(37)29(41-34)19-27-24-14-8-6-12-22(24)18-23-13-7-9-15-25(23)27/h6-20,31H,5H2,1-4H3.

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

ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4231258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).