7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole

C21H15N3OS — CID 69001468

IUPAC7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole
SMILESC(=Cc1cccc2nc(Cc3cccs3)oc12)c1n[nH]c2ccccc12
InChIInChI=1S/C21H15N3OS/c1-2-8-17-16(7-1)18(24-23-17)11-10-14-5-3-9-19-21(14)25-20(22-19)13-15-6-4-12-26-15/h1-12H,13H2,(H,23,24)
InChIKeyZOJDWLDILWTMBJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.53
Rot. Bonds4

About 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole

7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole (PubChem CID 69001468) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole
PubChem CID69001468
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole
SMILESC(=Cc1cccc2nc(Cc3cccs3)oc12)c1n[nH]c2ccccc12
InChIInChI=1S/C21H15N3OS/c1-2-8-17-16(7-1)18(24-23-17)11-10-14-5-3-9-19-21(14)25-20(22-19)13-15-6-4-12-26-15/h1-12H,13H2,(H,23,24)
InChIKeyZOJDWLDILWTMBJ-UHFFFAOYSA-N
XLogP5.53
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole (CID 69001468) is 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole is C(=Cc1cccc2nc(Cc3cccs3)oc12)c1n[nH]c2ccccc12.
What is the InChIKey of 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole?
The InChIKey is ZOJDWLDILWTMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-2-8-17-16(7-1)18(24-23-17)11-10-14-5-3-9-19-21(14)25-20(22-19)13-15-6-4-12-26-15/h1-12H,13H2,(H,23,24).
What are the key properties of 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole?
7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole has a molecular weight of 357.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1H-indazol-3-yl)ethenyl]-2-(thiophen-2-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 69001468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).