ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H28N2O4S — CID 126156210

About ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126156210) has the molecular formula C34H28N2O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126156210
• Molecular Formula: C34H28N2O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.18
• IUPAC Name: ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1cccc2ccccc12
• InChI: InChI=1S/C34H28N2O4S/c1-3-39-33(38)30-22(2)35-34-36(31(30)27-18-11-16-24-14-7-9-17-26(24)27)32(37)29(41-34)20-25-15-8-10-19-28(25)40-21-23-12-5-4-6-13-23/h4-20,31H,3,21H2,1-2H3/b29-20+/t31-/m1/s1
• InChIKey: VWUGZQXIVVVRJO-CXABMRDKSA-N
• XLogP: 5.53
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126156210) is ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1cccc2ccccc12.

What is the InChIKey of ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VWUGZQXIVVVRJO-CXABMRDKSA-N. The full InChI is InChI=1S/C34H28N2O4S/c1-3-39-33(38)30-22(2)35-34-36(31(30)27-18-11-16-24-14-7-9-17-26(24)27)32(37)29(41-34)20-25-15-8-10-19-28(25)40-21-23-12-5-4-6-13-23/h4-20,31H,3,21H2,1-2H3/b29-20+/t31-/m1/s1.

What are the key properties of ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).