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

C23H16BrF3N4O3S2 — CID 57414847

IUPACN-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1sc(Br)nc1C(F)(F)F)c1ccc2c(-c3ncc[nH]3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C23H16BrF3N4O3S2/c1-36(32,33)31(12-17-20(23(25,26)27)30-22(24)35-17)14-7-8-15-16(11-14)34-19(13-5-3-2-4-6-13)18(15)21-28-9-10-29-21/h2-11H,12H2,1H3,(H,28,29)
InChIKeySNCMKFLBEGDPQR-UHFFFAOYSA-N
MW597.44 g/mol
LogP6.69
Rot. Bonds6

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

N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 57414847) has the molecular formula C23H16BrF3N4O3S2 and a molecular weight of 597.44 g/mol. Its IUPAC name is N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide
PubChem CID57414847
Molecular FormulaC23H16BrF3N4O3S2
Molecular Weight597.44 g/mol
Exact Mass595.98
IUPAC NameN-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1sc(Br)nc1C(F)(F)F)c1ccc2c(-c3ncc[nH]3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C23H16BrF3N4O3S2/c1-36(32,33)31(12-17-20(23(25,26)27)30-22(24)35-17)14-7-8-15-16(11-14)34-19(13-5-3-2-4-6-13)18(15)21-28-9-10-29-21/h2-11H,12H2,1H3,(H,28,29)
InChIKeySNCMKFLBEGDPQR-UHFFFAOYSA-N
XLogP6.69
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.44
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide (CID 57414847) is N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide is CS(=O)(=O)N(Cc1sc(Br)nc1C(F)(F)F)c1ccc2c(-c3ncc[nH]3)c(-c3ccccc3)oc2c1.
What is the InChIKey of N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide?
The InChIKey is SNCMKFLBEGDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N4O3S2/c1-36(32,33)31(12-17-20(23(25,26)27)30-22(24)35-17)14-7-8-15-16(11-14)34-19(13-5-3-2-4-6-13)18(15)21-28-9-10-29-21/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide?
N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 597.44 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 57414847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).