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

C37H29N3O4S — CID 126001833

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

ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001833) has the molecular formula C37H29N3O4S and a molecular weight of 611.72 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126001833
• Molecular Formula: C37H29N3O4S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.19
• IUPAC Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C37H29N3O4S/c1-3-44-36(42)31-33(24-14-8-5-9-15-24)39-37-40(34(31)25-18-20-26(43-2)21-19-25)35(41)30(45-37)22-28-27-16-10-11-17-29(27)38-32(28)23-12-6-4-7-13-23/h4-22,34,38H,3H2,1-2H3/b30-22+/t34-/m0/s1
• InChIKey: LEYUQMJTUPVIEW-NMJFULAISA-N
• XLogP: 6.09
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001833) is ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is LEYUQMJTUPVIEW-NMJFULAISA-N. The full InChI is InChI=1S/C37H29N3O4S/c1-3-44-36(42)31-33(24-14-8-5-9-15-24)39-37-40(34(31)25-18-20-26(43-2)21-19-25)35(41)30(45-37)22-28-27-16-10-11-17-29(27)38-32(28)23-12-6-4-7-13-23/h4-22,34,38H,3H2,1-2H3/b30-22+/t34-/m0/s1.

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

ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 611.72 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126001833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).