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

C36H32N2O4S — CID 98445871

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98445871) has the molecular formula C36H32N2O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98445871
• Molecular Formula: C36H32N2O4S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.21
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C36H32N2O4S/c1-5-42-35(40)31-32(26-12-7-6-8-13-26)37-36-38(33(31)30-27-14-10-9-11-25(27)19-20-28(30)41-4)34(39)29(43-36)21-23-15-17-24(18-16-23)22(2)3/h6-22,33H,5H2,1-4H3/b29-21+/t33-/m0/s1
• InChIKey: LKNAAIWBFLSJRM-ZRXICNQRSA-N
• XLogP: 6.22
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98445871) is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is LKNAAIWBFLSJRM-ZRXICNQRSA-N. The full InChI is InChI=1S/C36H32N2O4S/c1-5-42-35(40)31-32(26-12-7-6-8-13-26)37-36-38(33(31)30-27-14-10-9-11-25(27)19-20-28(30)41-4)34(39)29(43-36)21-23-15-17-24(18-16-23)22(2)3/h6-22,33H,5H2,1-4H3/b29-21+/t33-/m0/s1.

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.73 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98445871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).