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

C28H27N3O4S — CID 171132289

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

ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 171132289) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 171132289
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(C)c4ccccc34)c(=O)n2C1c1ccc(OCC)cc1
• InChI: InChI=1S/C28H27N3O4S/c1-5-34-20-13-11-18(12-14-20)25-24(27(33)35-6-2)17(3)29-28-31(25)26(32)23(36-28)15-19-16-30(4)22-10-8-7-9-21(19)22/h7-16,25H,5-6H2,1-4H3
• InChIKey: WNVSKDKSNQOYLG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 171132289) is ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(C)c4ccccc34)c(=O)n2C1c1ccc(OCC)cc1.

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

The InChIKey is WNVSKDKSNQOYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-5-34-20-13-11-18(12-14-20)25-24(27(33)35-6-2)17(3)29-28-31(25)26(32)23(36-28)15-19-16-30(4)22-10-8-7-9-21(19)22/h7-16,25H,5-6H2,1-4H3.

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

ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 171132289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).