3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

C15H10BrF2N3O4S — CID 70979844

IUPAC3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OC(CO)c2nc(-c3cncs3)c(Br)o2)c1F
InChIInChI=1S/C15H10BrF2N3O4S/c16-13-12(9-3-20-5-26-9)21-15(25-13)8(4-22)24-7-2-1-6(17)10(11(7)18)14(19)23/h1-3,5,8,22H,4H2,(H2,19,23)
InChIKeyHPHHBSHNERXKSH-UHFFFAOYSA-N
MW446.23 g/mol
LogP3.05
Rot. Bonds6

About 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (PubChem CID 70979844) has the molecular formula C15H10BrF2N3O4S and a molecular weight of 446.23 g/mol. Its IUPAC name is 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
PubChem CID70979844
Molecular FormulaC15H10BrF2N3O4S
Molecular Weight446.23 g/mol
Exact Mass444.95
IUPAC Name3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OC(CO)c2nc(-c3cncs3)c(Br)o2)c1F
InChIInChI=1S/C15H10BrF2N3O4S/c16-13-12(9-3-20-5-26-9)21-15(25-13)8(4-22)24-7-2-1-6(17)10(11(7)18)14(19)23/h1-3,5,8,22H,4H2,(H2,19,23)
InChIKeyHPHHBSHNERXKSH-UHFFFAOYSA-N
XLogP3.05
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (CID 70979844) is 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OC(CO)c2nc(-c3cncs3)c(Br)o2)c1F.
What is the InChIKey of 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The InChIKey is HPHHBSHNERXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2N3O4S/c16-13-12(9-3-20-5-26-9)21-15(25-13)8(4-22)24-7-2-1-6(17)10(11(7)18)14(19)23/h1-3,5,8,22H,4H2,(H2,19,23).
What are the key properties of 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide has a molecular weight of 446.23 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 70979844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).