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

C20H15ClN4OS — CID 166627271

IUPAC2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESClc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1
InChIInChI=1S/C20H15ClN4OS/c21-16-6-7-17-14(8-16)9-18(27-17)19-24-20(11-26-19,10-25-13-22-12-23-25)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyLJOILWAHYQMNDB-UHFFFAOYSA-N
MW394.89 g/mol
LogP4.52
Rot. Bonds4

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

2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 166627271) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID166627271
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESClc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1
InChIInChI=1S/C20H15ClN4OS/c21-16-6-7-17-14(8-16)9-18(27-17)19-24-20(11-26-19,10-25-13-22-12-23-25)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2
InChIKeyLJOILWAHYQMNDB-UHFFFAOYSA-N
XLogP4.52
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 166627271) is 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is Clc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is LJOILWAHYQMNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c21-16-6-7-17-14(8-16)9-18(27-17)19-24-20(11-26-19,10-25-13-22-12-23-25)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2.
What are the key properties of 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 394.89 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 166627271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).