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

C20H14ClFN4OS — CID 155672439

IUPAC2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIInChI=1S/C20H14ClFN4OS/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
InChIKeyKTOAMCQQWXLGKV-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.66
Rot. Bonds4

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

2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 155672439) has the molecular formula C20H14ClFN4OS and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID155672439
Molecular FormulaC20H14ClFN4OS
Molecular Weight412.88 g/mol
Exact Mass412.06
IUPAC Name2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIInChI=1S/C20H14ClFN4OS/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
InChIKeyKTOAMCQQWXLGKV-UHFFFAOYSA-N
XLogP4.66
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672464
4-(3-chlorophenyl)-2-[4-(2-fluorophenyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 164626294
2-(1,3-benzothiazol-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672458
4-(2,4-difluorophenyl)-2-[4-(3-fluorophenyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672468
3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1,2,4-triazole
CID 23274489
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 67814442
1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235855
1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23729127
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270
1-[[2-(2,4-difluorophenyl)-3,3-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008590

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 155672439) is 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1.
What is the InChIKey of 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is KTOAMCQQWXLGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4OS/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-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 412.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 155672439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).