ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate

C24H18ClF5N2O5S — CID 175287992

About ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 175287992) has the molecular formula C24H18ClF5N2O5S and a molecular weight of 576.93 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 175287992
• Molecular Formula: C24H18ClF5N2O5S
• Molecular Weight: 576.93 g/mol
• Exact Mass: 576.05
• IUPAC Name: ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(-c2cc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)sc1C(C)=O
• InChI: InChI=1S/C24H18ClF5N2O5S/c1-4-36-23(35)19-20(10(2)33)38-22(32-19)12-9-17(37-11(3)24(28,29)30)13(8-16(12)27)21(34)31-18-14(25)6-5-7-15(18)26/h5-9,11H,4H2,1-3H3,(H,31,34)
• InChIKey: OVFUSCFFUYJOHK-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.93
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate (CID 175287992) is ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)sc1C(C)=O.

What is the InChIKey of ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate?

The InChIKey is OVFUSCFFUYJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N2O5S/c1-4-36-23(35)19-20(10(2)33)38-22(32-19)12-9-17(37-11(3)24(28,29)30)13(8-16(12)27)21(34)31-18-14(25)6-5-7-15(18)26/h5-9,11H,4H2,1-3H3,(H,31,34).

What are the key properties of ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate?

ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 576.93 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175287992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).