ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C25H22Cl2F3N3O4S — CID 56645351

About ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 56645351) has the molecular formula C25H22Cl2F3N3O4S and a molecular weight of 588.44 g/mol. Its IUPAC name is ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• PubChem CID: 56645351
• Molecular Formula: C25H22Cl2F3N3O4S
• Molecular Weight: 588.44 g/mol
• Exact Mass: 587.07
• IUPAC Name: ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)C1CSC(CNC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)=N1
• InChI: InChI=1S/C25H22Cl2F3N3O4S/c1-3-36-23(35)20-12-38-21(32-20)11-31-22(34)18-5-4-14(6-13(18)2)19-10-24(37-33-19,25(28,29)30)15-7-16(26)9-17(27)8-15/h4-9,20H,3,10-12H2,1-2H3,(H,31,34)
• InChIKey: SHSGVJSNKFRCAM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.44
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 56645351) is ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)C1CSC(CNC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)=N1.

What is the InChIKey of ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The InChIKey is SHSGVJSNKFRCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O4S/c1-3-36-23(35)20-12-38-21(32-20)11-31-22(34)18-5-4-14(6-13(18)2)19-10-24(37-33-19,25(28,29)30)15-7-16(26)9-17(27)8-15/h4-9,20H,3,10-12H2,1-2H3,(H,31,34).

What are the key properties of ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 588.44 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 56645351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).