ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H34N2O4S — CID 124539607

About ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539607) has the molecular formula C33H34N2O4S and a molecular weight of 554.71 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124539607
• Molecular Formula: C33H34N2O4S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.22
• IUPAC Name: ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-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/c3c(OC)ccc4ccccc34)c2=O)=N1
• InChI: InChI=1S/C33H34N2O4S/c1-6-10-26-29(32(37)39-7-2)30(23-15-13-21(14-16-23)20(3)4)35-31(36)28(40-33(35)34-26)19-25-24-12-9-8-11-22(24)17-18-27(25)38-5/h8-9,11-20,30H,6-7,10H2,1-5H3/b28-19+/t30-/m1/s1
• InChIKey: HOCYNGGMVUACCI-RAWKODRKSA-N
• XLogP: 5.86
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539607) is ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-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 (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-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/c3c(OC)ccc4ccccc34)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HOCYNGGMVUACCI-RAWKODRKSA-N. The full InChI is InChI=1S/C33H34N2O4S/c1-6-10-26-29(32(37)39-7-2)30(23-15-13-21(14-16-23)20(3)4)35-31(36)28(40-33(35)34-26)19-25-24-12-9-8-11-22(24)17-18-27(25)38-5/h8-9,11-20,30H,6-7,10H2,1-5H3/b28-19+/t30-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.71 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(2-methoxynaphthalen-1-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).