5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione

C25H20ClFN2O4S — CID 58514456

About 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione

5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione (PubChem CID 58514456) has the molecular formula C25H20ClFN2O4S and a molecular weight of 498.96 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione.

Molecular Properties

• Compound Name: 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
• PubChem CID: 58514456
• Molecular Formula: C25H20ClFN2O4S
• Molecular Weight: 498.96 g/mol
• Exact Mass: 498.08
• IUPAC Name: 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione
• SMILES: Cc1cn2c(=O)c(OCc3ccccc3)c(C(=O)CCC(=O)Cc3ccc(Cl)c(F)c3)nc2s1
• InChI: InChI=1S/C25H20ClFN2O4S/c1-15-13-29-24(32)23(33-14-16-5-3-2-4-6-16)22(28-25(29)34-15)21(31)10-8-18(30)11-17-7-9-19(26)20(27)12-17/h2-7,9,12-13H,8,10-11,14H2,1H3
• InChIKey: GZQBNBYYQXZODJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 77.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.96
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?

The IUPAC name of 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione (CID 58514456) is 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione.

What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?

The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione is Cc1cn2c(=O)c(OCc3ccccc3)c(C(=O)CCC(=O)Cc3ccc(Cl)c(F)c3)nc2s1.

What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?

The InChIKey is GZQBNBYYQXZODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O4S/c1-15-13-29-24(32)23(33-14-16-5-3-2-4-6-16)22(28-25(29)34-15)21(31)10-8-18(30)11-17-7-9-19(26)20(27)12-17/h2-7,9,12-13H,8,10-11,14H2,1H3.

What are the key properties of 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione?

5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione has a molecular weight of 498.96 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-3-fluorophenyl)-1-(2-methyl-5-oxo-6-phenylmethoxy-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)pentane-1,4-dione is sourced from PubChem (CID 58514456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).