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

C33H29N3O4S — CID 126000667

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

ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000667) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000667
• Molecular Formula: C33H29N3O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.19
• IUPAC Name: ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4c(C)cccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C33H29N3O4S/c1-5-40-32(38)27-20(3)34-33-36(30(27)22-14-16-23(39-4)17-15-22)31(37)26(41-33)18-25-24-13-9-10-19(2)28(24)35-29(25)21-11-7-6-8-12-21/h6-18,30,35H,5H2,1-4H3/b26-18+/t30-/m1/s1
• InChIKey: FIMHZCSHIFNDFO-AYMIJMNYSA-N
• XLogP: 5.26
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000667) is ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4c(C)cccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is FIMHZCSHIFNDFO-AYMIJMNYSA-N. The full InChI is InChI=1S/C33H29N3O4S/c1-5-40-32(38)27-20(3)34-33-36(30(27)22-14-16-23(39-4)17-15-22)31(37)26(41-33)18-25-24-13-9-10-19(2)28(24)35-29(25)21-11-7-6-8-12-21/h6-18,30,35H,5H2,1-4H3/b26-18+/t30-/m1/s1.

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

ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).