2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C18H11Cl2F3N2OS — CID 10477833

IUPAC2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-25-15(9-27-16)17(26)24-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,24,26)
InChIKeyAGWBIFQRBSLQKW-UHFFFAOYSA-N
MW431.27 g/mol
LogP6.31
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 10477833) has the molecular formula C18H11Cl2F3N2OS and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID10477833
Molecular FormulaC18H11Cl2F3N2OS
Molecular Weight431.27 g/mol
Exact Mass429.99
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-25-15(9-27-16)17(26)24-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,24,26)
InChIKeyAGWBIFQRBSLQKW-UHFFFAOYSA-N
XLogP6.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.27
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 10477833) is 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1csc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AGWBIFQRBSLQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-25-15(9-27-16)17(26)24-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,24,26).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 431.27 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10477833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).