ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27N3O5S — CID 19580110

About ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 19580110) has the molecular formula C31H27N3O5S and a molecular weight of 553.64 g/mol. Its IUPAC name is ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 19580110
• Molecular Formula: C31H27N3O5S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.17
• IUPAC Name: ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(=O)Nc3ccccc3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C31H27N3O5S/c1-3-38-30(37)27-20(2)32-31-34(28(27)21-12-6-4-7-13-21)29(36)25(40-31)18-22-14-10-11-17-24(22)39-19-26(35)33-23-15-8-5-9-16-23/h4-18,28H,3,19H2,1-2H3,(H,33,35)/b25-18-
• InChIKey: WWYPTWQESJLWKF-BWAHOGKJSA-N
• XLogP: 3.82
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 19580110) is ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(=O)Nc3ccccc3)c(=O)n2C1c1ccccc1.

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

The InChIKey is WWYPTWQESJLWKF-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H27N3O5S/c1-3-38-30(37)27-20(2)32-31-34(28(27)21-12-6-4-7-13-21)29(36)25(40-31)18-22-14-10-11-17-24(22)39-19-26(35)33-23-15-8-5-9-16-23/h4-18,28H,3,19H2,1-2H3,(H,33,35)/b25-18-.

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

ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 19580110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).