ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H28N2O4S — CID 98123733

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

ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98123733) has the molecular formula C36H28N2O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98123733
• Molecular Formula: C36H28N2O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.18
• IUPAC Name: ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C36H28N2O4S/c1-4-42-35(40)31-21(2)37-36-38(33(31)32-27-16-10-5-11-22(27)17-18-29(32)41-3)34(39)30(43-36)20-28-25-14-8-6-12-23(25)19-24-13-7-9-15-26(24)28/h5-20,33H,4H2,1-3H3/b30-20-/t33-/m0/s1
• InChIKey: VTWASUVUBPLIOL-JOHYPREOSA-N
• XLogP: 6.27
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	6.27
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 (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98123733) is ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3c4ccccc4cc4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is VTWASUVUBPLIOL-JOHYPREOSA-N. The full InChI is InChI=1S/C36H28N2O4S/c1-4-42-35(40)31-21(2)37-36-38(33(31)32-27-16-10-5-11-22(27)17-18-29(32)41-3)34(39)30(43-36)20-28-25-14-8-6-12-23(25)19-24-13-7-9-15-26(24)28/h5-20,33H,4H2,1-3H3/b30-20-/t33-/m0/s1.

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

ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98123733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).