2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid

C17H13N3O3 — CID 67498083

IUPAC2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid
SMILESCc1nc2cc(-c3nc4ccccc4o3)ccc2n1CC(=O)O
InChIInChI=1S/C17H13N3O3/c1-10-18-13-8-11(6-7-14(13)20(10)9-16(21)22)17-19-12-4-2-3-5-15(12)23-17/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWMNDWCKFMRJYNP-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.24
Rot. Bonds3

About 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid

2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid (PubChem CID 67498083) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid
PubChem CID67498083
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid
SMILESCc1nc2cc(-c3nc4ccccc4o3)ccc2n1CC(=O)O
InChIInChI=1S/C17H13N3O3/c1-10-18-13-8-11(6-7-14(13)20(10)9-16(21)22)17-19-12-4-2-3-5-15(12)23-17/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWMNDWCKFMRJYNP-UHFFFAOYSA-N
XLogP3.24
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid (CID 67498083) is 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid is Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid?
The InChIKey is WMNDWCKFMRJYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-10-18-13-8-11(6-7-14(13)20(10)9-16(21)22)17-19-12-4-2-3-5-15(12)23-17/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid?
2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid has a molecular weight of 307.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 67498083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).