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

C20H13BrF2N4OS — CID 155672460

IUPAC2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c(F)c1
InChIInChI=1S/C20H13BrF2N4OS/c21-13-2-1-12-5-18(29-17(12)6-13)19-26-20(9-28-19,8-27-11-24-10-25-27)15-4-3-14(22)7-16(15)23/h1-7,10-11H,8-9H2
InChIKeyNSHUZONZAYANBP-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.91
Rot. Bonds4

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

2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 155672460) 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-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID155672460
Molecular FormulaC20H13BrF2N4OS
Molecular Weight475.32 g/mol
Exact Mass474.00
IUPAC Name2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c(F)c1
InChIInChI=1S/C20H13BrF2N4OS/c21-13-2-1-12-5-18(29-17(12)6-13)19-26-20(9-28-19,8-27-11-24-10-25-27)15-4-3-14(22)7-16(15)23/h1-7,10-11H,8-9H2
InChIKeyNSHUZONZAYANBP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 155672460) is 2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-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-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c(F)c1.
What is the InChIKey of 2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is NSHUZONZAYANBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N4OS/c21-13-2-1-12-5-18(29-17(12)6-13)19-26-20(9-28-19,8-27-11-24-10-25-27)15-4-3-14(22)7-16(15)23/h1-7,10-11H,8-9H2.
What are the key properties of 2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(6-bromo-1-benzothiophen-2-yl)-4-(2,4-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-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 155672460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).