N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide

C19H14BrCl2F3N2OS — CID 86643377

IUPACN-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide
SMILESCC(=S)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H14BrCl2F3N2OS/c1-10(29)26-9-12-3-2-11(4-16(12)20)17-8-18(28-27-17,19(23,24)25)13-5-14(21)7-15(22)6-13/h2-7H,8-9H2,1H3,(H,26,29)
InChIKeyNTTKCRGKLXEDNX-UHFFFAOYSA-N
MW526.21 g/mol
LogP6.78
Rot. Bonds4

About N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide

N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide (PubChem CID 86643377) has the molecular formula C19H14BrCl2F3N2OS and a molecular weight of 526.21 g/mol. Its IUPAC name is N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide
PubChem CID86643377
Molecular FormulaC19H14BrCl2F3N2OS
Molecular Weight526.21 g/mol
Exact Mass523.93
IUPAC NameN-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide
SMILESCC(=S)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H14BrCl2F3N2OS/c1-10(29)26-9-12-3-2-11(4-16(12)20)17-8-18(28-27-17,19(23,24)25)13-5-14(21)7-15(22)6-13/h2-7H,8-9H2,1H3,(H,26,29)
InChIKeyNTTKCRGKLXEDNX-UHFFFAOYSA-N
XLogP6.78
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.21
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide?
The IUPAC name of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide (CID 86643377) is N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide.
What is the SMILES notation for N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide?
The canonical SMILES for N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide is CC(=S)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide?
The InChIKey is NTTKCRGKLXEDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2F3N2OS/c1-10(29)26-9-12-3-2-11(4-16(12)20)17-8-18(28-27-17,19(23,24)25)13-5-14(21)7-15(22)6-13/h2-7H,8-9H2,1H3,(H,26,29).
What are the key properties of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide?
N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide has a molecular weight of 526.21 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanethioamide is sourced from PubChem (CID 86643377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).