2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide

C23H16BrF3N4O3S2 — CID 154359864

IUPAC2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide
SMILESO=S(=O)(CCc1sc(Br)nc1C(F)(F)F)Nc1ccc2c(-c3ncc[nH]3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C23H16BrF3N4O3S2/c24-22-30-20(23(25,26)27)17(35-22)8-11-36(32,33)31-14-6-7-15-16(12-14)34-19(13-4-2-1-3-5-13)18(15)21-28-9-10-29-21/h1-7,9-10,12,31H,8,11H2,(H,28,29)
InChIKeyQHKLABCQYKWVMK-UHFFFAOYSA-N
MW597.44 g/mol
LogP6.71
Rot. Bonds7

About 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide

2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide (PubChem CID 154359864) has the molecular formula C23H16BrF3N4O3S2 and a molecular weight of 597.44 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide
PubChem CID154359864
Molecular FormulaC23H16BrF3N4O3S2
Molecular Weight597.44 g/mol
Exact Mass595.98
IUPAC Name2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide
SMILESO=S(=O)(CCc1sc(Br)nc1C(F)(F)F)Nc1ccc2c(-c3ncc[nH]3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C23H16BrF3N4O3S2/c24-22-30-20(23(25,26)27)17(35-22)8-11-36(32,33)31-14-6-7-15-16(12-14)34-19(13-4-2-1-3-5-13)18(15)21-28-9-10-29-21/h1-7,9-10,12,31H,8,11H2,(H,28,29)
InChIKeyQHKLABCQYKWVMK-UHFFFAOYSA-N
XLogP6.71
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.44
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide (CID 154359864) is 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide is O=S(=O)(CCc1sc(Br)nc1C(F)(F)F)Nc1ccc2c(-c3ncc[nH]3)c(-c3ccccc3)oc2c1.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide?
The InChIKey is QHKLABCQYKWVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N4O3S2/c24-22-30-20(23(25,26)27)17(35-22)8-11-36(32,33)31-14-6-7-15-16(12-14)34-19(13-4-2-1-3-5-13)18(15)21-28-9-10-29-21/h1-7,9-10,12,31H,8,11H2,(H,28,29).
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide?
2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide has a molecular weight of 597.44 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]ethanesulfonamide is sourced from PubChem (CID 154359864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).