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

C33H29N3O4S — CID 6068211

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

ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6068211) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6068211
• Molecular Formula: C33H29N3O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.19
• IUPAC Name: ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C33H29N3O4S/c1-4-40-32(38)29-21(2)34-33-36(30(29)23-14-16-25(39-3)17-15-23)31(37)28(41-33)18-24-20-35(19-22-10-6-5-7-11-22)27-13-9-8-12-26(24)27/h5-18,20,30H,4,19H2,1-3H3/b28-18-
• InChIKey: FJJKWSPEZNJTCE-VEILYXNESA-N
• XLogP: 4.81
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6068211) is ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is FJJKWSPEZNJTCE-VEILYXNESA-N. The full InChI is InChI=1S/C33H29N3O4S/c1-4-40-32(38)29-21(2)34-33-36(30(29)23-14-16-25(39-3)17-15-23)31(37)28(41-33)18-24-20-35(19-22-10-6-5-7-11-22)27-13-9-8-12-26(24)27/h5-18,20,30H,4,19H2,1-3H3/b28-18-.

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

ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6068211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).