2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole

C20H13BrF2N4OS — CID 155672477

IUPAC2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1cc(F)cc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c1
InChIInChI=1S/C20H13BrF2N4OS/c21-14-2-1-12-3-18(29-17(12)6-14)19-26-20(9-28-19,8-27-11-24-10-25-27)13-4-15(22)7-16(23)5-13/h1-7,10-11H,8-9H2
InChIKeyOQJHOAOJXPNANZ-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.91
Rot. Bonds4

About 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole

2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 155672477) has the molecular formula C20H13BrF2N4OS and a molecular weight of 475.32 g/mol. Its IUPAC name is 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID155672477
Molecular FormulaC20H13BrF2N4OS
Molecular Weight475.32 g/mol
Exact Mass474.00
IUPAC Name2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1cc(F)cc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c1
InChIInChI=1S/C20H13BrF2N4OS/c21-14-2-1-12-3-18(29-17(12)6-14)19-26-20(9-28-19,8-27-11-24-10-25-27)13-4-15(22)7-16(23)5-13/h1-7,10-11H,8-9H2
InChIKeyOQJHOAOJXPNANZ-UHFFFAOYSA-N
XLogP4.91
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 155672477) is 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is Fc1cc(F)cc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c1.
What is the InChIKey of 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is OQJHOAOJXPNANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N4OS/c21-14-2-1-12-3-18(29-17(12)6-14)19-26-20(9-28-19,8-27-11-24-10-25-27)13-4-15(22)7-16(23)5-13/h1-7,10-11H,8-9H2.
What are the key properties of 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 475.32 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 155672477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).