3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole

C16H7BrCl2F3N3OS — CID 123681771

IUPAC3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(Br)c3nsnc23)NO1
InChIInChI=1S/C16H7BrCl2F3N3OS/c17-11-2-1-10(13-14(11)25-27-24-13)12-6-15(26-23-12,16(20,21)22)7-3-8(18)5-9(19)4-7/h1-6,23H
InChIKeyJTEJBIGCENHOJJ-UHFFFAOYSA-N
MW497.12 g/mol
LogP6.09
Rot. Bonds2

About 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole

3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 123681771) has the molecular formula C16H7BrCl2F3N3OS and a molecular weight of 497.12 g/mol. Its IUPAC name is 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID123681771
Molecular FormulaC16H7BrCl2F3N3OS
Molecular Weight497.12 g/mol
Exact Mass494.88
IUPAC Name3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(Br)c3nsnc23)NO1
InChIInChI=1S/C16H7BrCl2F3N3OS/c17-11-2-1-10(13-14(11)25-27-24-13)12-6-15(26-23-12,16(20,21)22)7-3-8(18)5-9(19)4-7/h1-6,23H
InChIKeyJTEJBIGCENHOJJ-UHFFFAOYSA-N
XLogP6.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.12
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 123681771) is 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(Br)c3nsnc23)NO1.
What is the InChIKey of 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is JTEJBIGCENHOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrCl2F3N3OS/c17-11-2-1-10(13-14(11)25-27-24-13)12-6-15(26-23-12,16(20,21)22)7-3-8(18)5-9(19)4-7/h1-6,23H.
What are the key properties of 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 497.12 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 123681771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).