(2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H29N3O5S — CID 126084627

About (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126084627) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126084627
• Molecular Formula: C31H29N3O5S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.18
• IUPAC Name: (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC
• InChI: InChI=1S/C31H29N3O5S/c1-5-39-28-21(10-9-13-24(28)38-4)18-25-30(36)34-27(20-14-16-23(37-3)17-15-20)26(19(2)32-31(34)40-25)29(35)33-22-11-7-6-8-12-22/h6-18,27H,5H2,1-4H3,(H,33,35)/b25-18+/t27-/m0/s1
• InChIKey: HFIBTVNJUBLDOU-XKGHIZKOSA-N
• XLogP: 4.29
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126084627) is (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC.

What is the InChIKey of (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is HFIBTVNJUBLDOU-XKGHIZKOSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-5-39-28-21(10-9-13-24(28)38-4)18-25-30(36)34-27(20-14-16-23(37-3)17-15-20)26(19(2)32-31(34)40-25)29(35)33-22-11-7-6-8-12-22/h6-18,27H,5H2,1-4H3,(H,33,35)/b25-18+/t27-/m0/s1.

What are the key properties of (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126084627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).