ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26N2O5S — CID 126004772

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

ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126004772) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126004772
• Molecular Formula: C30H26N2O5S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.16
• IUPAC Name: ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C30H26N2O5S/c1-4-37-29(34)25-26(20-11-6-5-7-12-20)31-30-32(27(25)21-13-9-15-23(18-21)36-3)28(33)24(38-30)17-19-10-8-14-22(16-19)35-2/h5-18,27H,4H2,1-3H3/b24-17+/t27-/m0/s1
• InChIKey: IFNPGCFICIBRFC-OXIKZWMZSA-N
• XLogP: 3.95
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126004772) is ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is IFNPGCFICIBRFC-OXIKZWMZSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-4-37-29(34)25-26(20-11-6-5-7-12-20)31-30-32(27(25)21-13-9-15-23(18-21)36-3)28(33)24(38-30)17-19-10-8-14-22(16-19)35-2/h5-18,27H,4H2,1-3H3/b24-17+/t27-/m0/s1.

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

ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126004772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).