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

C33H24Cl2N2O5S — CID 21207465

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

ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207465) has the molecular formula C33H24Cl2N2O5S and a molecular weight of 631.54 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207465
• Molecular Formula: C33H24Cl2N2O5S
• Molecular Weight: 631.54 g/mol
• Exact Mass: 630.08
• IUPAC Name: ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C33H24Cl2N2O5S/c1-3-41-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-12-22(40-2)13-10-20)31(38)27(43-33)18-23-14-16-26(42-23)24-17-21(34)11-15-25(24)35/h4-18,30H,3H2,1-2H3/b27-18-
• InChIKey: YDCKXZKSDWZKIT-IMRQLAEWSA-N
• XLogP: 6.51
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.54
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207465) is ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is YDCKXZKSDWZKIT-IMRQLAEWSA-N. The full InChI is InChI=1S/C33H24Cl2N2O5S/c1-3-41-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-12-22(40-2)13-10-20)31(38)27(43-33)18-23-14-16-26(42-23)24-17-21(34)11-15-25(24)35/h4-18,30H,3H2,1-2H3/b27-18-.

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

ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 631.54 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).