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

C20H14BrClN4OS — CID 155672480

IUPAC2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESClc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)cc1
InChIInChI=1S/C20H14BrClN4OS/c21-15-4-1-13-7-18(28-17(13)8-15)19-25-20(10-27-19,9-26-12-23-11-24-26)14-2-5-16(22)6-3-14/h1-8,11-12H,9-10H2
InChIKeyRDYVQGAFJVBGSH-UHFFFAOYSA-N
MW473.78 g/mol
LogP5.28
Rot. Bonds4

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

2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 155672480) has the molecular formula C20H14BrClN4OS and a molecular weight of 473.78 g/mol. Its IUPAC name is 2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID155672480
Molecular FormulaC20H14BrClN4OS
Molecular Weight473.78 g/mol
Exact Mass471.98
IUPAC Name2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESClc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)cc1
InChIInChI=1S/C20H14BrClN4OS/c21-15-4-1-13-7-18(28-17(13)8-15)19-25-20(10-27-19,9-26-12-23-11-24-26)14-2-5-16(22)6-3-14/h1-8,11-12H,9-10H2
InChIKeyRDYVQGAFJVBGSH-UHFFFAOYSA-N
XLogP5.28
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 55.28
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-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 155672480) is 2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-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-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)cc1.
What is the InChIKey of 2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is RDYVQGAFJVBGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN4OS/c21-15-4-1-13-7-18(28-17(13)8-15)19-25-20(10-27-19,9-26-12-23-11-24-26)14-2-5-16(22)6-3-14/h1-8,11-12H,9-10H2.
What are the key properties of 2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 473.78 g/mol, XLogP of 5.28, 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-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 155672480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).