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

C29H20ClFN2O5S — CID 129442376

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

ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442376) has the molecular formula C29H20ClFN2O5S and a molecular weight of 563.01 g/mol. Its IUPAC name is ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442376
• Molecular Formula: C29H20ClFN2O5S
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.08
• IUPAC Name: ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C29H20ClFN2O5S/c1-2-36-28(35)24-25(16-6-4-3-5-7-16)32-29-33(26(24)17-8-10-19(31)11-9-17)27(34)23(39-29)13-18-12-21-22(14-20(18)30)38-15-37-21/h3-14,26H,2,15H2,1H3/t26-/m0/s1
• InChIKey: GMDZVCRHZXFHDO-SANMLTNESA-N
• XLogP: 4.46
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442376) is ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is GMDZVCRHZXFHDO-SANMLTNESA-N. The full InChI is InChI=1S/C29H20ClFN2O5S/c1-2-36-28(35)24-25(16-6-4-3-5-7-16)32-29-33(26(24)17-8-10-19(31)11-9-17)27(34)23(39-29)13-18-12-21-22(14-20(18)30)38-15-37-21/h3-14,26H,2,15H2,1H3/t26-/m0/s1.

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

ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.01 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).