ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21ClFN3O3S — CID 42827795

About ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827795) has the molecular formula C24H21ClFN3O3S and a molecular weight of 485.97 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42827795
• Molecular Formula: C24H21ClFN3O3S
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.10
• IUPAC Name: ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1ccccc1Cl
• InChI: InChI=1S/C24H21ClFN3O3S/c1-3-32-23(31)21-14(2)27-24-29(22(21)18-6-4-5-7-19(18)25)17(13-33-24)12-20(30)28-16-10-8-15(26)9-11-16/h4-11,13,22H,3,12H2,1-2H3,(H,28,30)
• InChIKey: WPGOKRXMELTIOY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827795) is ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1ccccc1Cl.

What is the InChIKey of ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WPGOKRXMELTIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S/c1-3-32-23(31)21-14(2)27-24-29(22(21)18-6-4-5-7-19(18)25)17(13-33-24)12-20(30)28-16-10-8-15(26)9-11-16/h4-11,13,22H,3,12H2,1-2H3,(H,28,30).

What are the key properties of ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.97 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).