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

C33H23ClN2O6S — CID 21207653

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207653) has the molecular formula C33H23ClN2O6S and a molecular weight of 611.08 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207653
• Molecular Formula: C33H23ClN2O6S
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.10
• IUPAC Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-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(-c4ccc(Cl)cc4)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H23ClN2O6S/c1-2-39-32(38)28-29(20-6-4-3-5-7-20)35-33-36(30(28)21-10-14-25-26(16-21)41-18-40-25)31(37)27(43-33)17-23-13-15-24(42-23)19-8-11-22(34)12-9-19/h3-17,30H,2,18H2,1H3/b27-17-
• InChIKey: KLGBGTFVAJAKMT-PKAZHMFMSA-N
• XLogP: 5.58
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207653) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-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(-c4ccc(Cl)cc4)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is KLGBGTFVAJAKMT-PKAZHMFMSA-N. The full InChI is InChI=1S/C33H23ClN2O6S/c1-2-39-32(38)28-29(20-6-4-3-5-7-20)35-33-36(30(28)21-10-14-25-26(16-21)41-18-40-25)31(37)27(43-33)17-23-13-15-24(42-23)19-8-11-22(34)12-9-19/h3-17,30H,2,18H2,1H3/b27-17-.

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 611.08 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).