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

C20H12Cl2F6N2O2S — CID 11756736

IUPAC2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C20H12Cl2F6N2O2S/c21-13-2-1-3-14(22)12(13)8-16-30-15(9-33-16)17(31)29-11-6-4-10(5-7-11)18(32,19(23,24)25)20(26,27)28/h1-7,9,32H,8H2,(H,29,31)
InChIKeyWOLCUHUBFSGRSJ-UHFFFAOYSA-N
MW529.29 g/mol
LogP6.61
Rot. Bonds5

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

2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 11756736) has the molecular formula C20H12Cl2F6N2O2S and a molecular weight of 529.29 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID11756736
Molecular FormulaC20H12Cl2F6N2O2S
Molecular Weight529.29 g/mol
Exact Mass527.99
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C20H12Cl2F6N2O2S/c21-13-2-1-3-14(22)12(13)8-16-30-15(9-33-16)17(31)29-11-6-4-10(5-7-11)18(32,19(23,24)25)20(26,27)28/h1-7,9,32H,8H2,(H,29,31)
InChIKeyWOLCUHUBFSGRSJ-UHFFFAOYSA-N
XLogP6.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.29
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 11756736) is 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1csc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WOLCUHUBFSGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F6N2O2S/c21-13-2-1-3-14(22)12(13)8-16-30-15(9-33-16)17(31)29-11-6-4-10(5-7-11)18(32,19(23,24)25)20(26,27)28/h1-7,9,32H,8H2,(H,29,31).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.29 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11756736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).