ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29N3O3S — CID 21169474

About ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21169474) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21169474
• Molecular Formula: C33H29N3O3S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.19
• IUPAC Name: ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C33H29N3O3S/c1-4-39-32(38)28-29(22-10-6-5-7-11-22)35-33-36(30(28)23-16-14-21(15-17-23)20(2)3)31(37)27(40-33)18-24-19-34-26-13-9-8-12-25(24)26/h5-20,30,34H,4H2,1-3H3/b27-18+
• InChIKey: JEQROBOUGXPTQL-OVVQPSECSA-N
• XLogP: 5.54
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21169474) is ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is JEQROBOUGXPTQL-OVVQPSECSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-4-39-32(38)28-29(22-10-6-5-7-11-22)35-33-36(30(28)23-16-14-21(15-17-23)20(2)3)31(37)27(40-33)18-24-19-34-26-13-9-8-12-25(24)26/h5-20,30,34H,4H2,1-3H3/b27-18+.

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

ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21169474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).