3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C20H15Cl2F3N2O2S — CID 46943977

About 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 46943977) has the molecular formula C20H15Cl2F3N2O2S and a molecular weight of 475.32 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 46943977
• Molecular Formula: C20H15Cl2F3N2O2S
• Molecular Weight: 475.32 g/mol
• Exact Mass: 474.02
• IUPAC Name: 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1c(C(=O)NCc2ccccc2C(F)(F)F)sc(=O)n1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H15Cl2F3N2O2S/c1-11-17(18(28)26-9-13-4-2-3-5-14(13)20(23,24)25)30-19(29)27(11)10-12-6-7-15(21)16(22)8-12/h2-8H,9-10H2,1H3,(H,26,28)
• InChIKey: JNAKBOWNPKNIJG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.32
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 46943977) is 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1c(C(=O)NCc2ccccc2C(F)(F)F)sc(=O)n1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is JNAKBOWNPKNIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O2S/c1-11-17(18(28)26-9-13-4-2-3-5-14(13)20(23,24)25)30-19(29)27(11)10-12-6-7-15(21)16(22)8-12/h2-8H,9-10H2,1H3,(H,26,28).

What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?

3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 475.32 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46943977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).