N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

C18H12F4N2OS2 — CID 2322979

IUPACN-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1c(F)cccc1F
InChIInChI=1S/C18H12F4N2OS2/c19-13-2-1-3-14(20)15(13)16(25)24-18-23-9-12(27-18)8-10-4-6-11(7-5-10)26-17(21)22/h1-7,9,17H,8H2,(H,23,24,25)
InChIKeyYCEKJLXVBCUNSE-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.58
Rot. Bonds6

About N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 2322979) has the molecular formula C18H12F4N2OS2 and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
PubChem CID2322979
Molecular FormulaC18H12F4N2OS2
Molecular Weight412.43 g/mol
Exact Mass412.03
IUPAC NameN-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1c(F)cccc1F
InChIInChI=1S/C18H12F4N2OS2/c19-13-2-1-3-14(20)15(13)16(25)24-18-23-9-12(27-18)8-10-4-6-11(7-5-10)26-17(21)22/h1-7,9,17H,8H2,(H,23,24,25)
InChIKeyYCEKJLXVBCUNSE-UHFFFAOYSA-N
XLogP5.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (CID 2322979) is N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1c(F)cccc1F.
What is the InChIKey of N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is YCEKJLXVBCUNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2OS2/c19-13-2-1-3-14(20)15(13)16(25)24-18-23-9-12(27-18)8-10-4-6-11(7-5-10)26-17(21)22/h1-7,9,17H,8H2,(H,23,24,25).
What are the key properties of N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 412.43 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 2322979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).