2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C18H14N4O4 — CID 167944833

IUPAC2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCc1nccn1-c1cncc(-c2ccc3c(c2)oc(=O)n3CC(=O)O)c1
InChIInChI=1S/C18H14N4O4/c1-11-20-4-5-21(11)14-6-13(8-19-9-14)12-2-3-15-16(7-12)26-18(25)22(15)10-17(23)24/h2-9H,10H2,1H3,(H,23,24)
InChIKeySZJCQEHTMNAGPS-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.24
Rot. Bonds4

About 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 167944833) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID167944833
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCc1nccn1-c1cncc(-c2ccc3c(c2)oc(=O)n3CC(=O)O)c1
InChIInChI=1S/C18H14N4O4/c1-11-20-4-5-21(11)14-6-13(8-19-9-14)12-2-3-15-16(7-12)26-18(25)22(15)10-17(23)24/h2-9H,10H2,1H3,(H,23,24)
InChIKeySZJCQEHTMNAGPS-UHFFFAOYSA-N
XLogP2.24
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 167944833) is 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is Cc1nccn1-c1cncc(-c2ccc3c(c2)oc(=O)n3CC(=O)O)c1.
What is the InChIKey of 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is SZJCQEHTMNAGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-11-20-4-5-21(11)14-6-13(8-19-9-14)12-2-3-15-16(7-12)26-18(25)22(15)10-17(23)24/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 350.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(2-methylimidazol-1-yl)-3-pyridinyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 167944833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).