2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid

C18H11N3O5 — CID 141014129

IUPAC2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cc(-c3ccccc3)no2)ccc1Nn1c(=O)c1=O
InChIInChI=1S/C18H11N3O5/c22-16-17(23)21(16)19-13-7-6-11(8-12(13)18(24)25)15-9-14(20-26-15)10-4-2-1-3-5-10/h1-9,19H,(H,24,25)
InChIKeyFUBKSHAOJKIQGD-UHFFFAOYSA-N
MW349.30 g/mol
LogP1.98
Rot. Bonds5

About 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid

2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid (PubChem CID 141014129) has the molecular formula C18H11N3O5 and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid
PubChem CID141014129
Molecular FormulaC18H11N3O5
Molecular Weight349.30 g/mol
Exact Mass349.07
IUPAC Name2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cc(-c3ccccc3)no2)ccc1Nn1c(=O)c1=O
InChIInChI=1S/C18H11N3O5/c22-16-17(23)21(16)19-13-7-6-11(8-12(13)18(24)25)15-9-14(20-26-15)10-4-2-1-3-5-10/h1-9,19H,(H,24,25)
InChIKeyFUBKSHAOJKIQGD-UHFFFAOYSA-N
XLogP1.98
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid?
The IUPAC name of 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid (CID 141014129) is 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid.
What is the SMILES notation for 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid?
The canonical SMILES for 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid is O=C(O)c1cc(-c2cc(-c3ccccc3)no2)ccc1Nn1c(=O)c1=O.
What is the InChIKey of 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid?
The InChIKey is FUBKSHAOJKIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5/c22-16-17(23)21(16)19-13-7-6-11(8-12(13)18(24)25)15-9-14(20-26-15)10-4-2-1-3-5-10/h1-9,19H,(H,24,25).
What are the key properties of 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid?
2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid has a molecular weight of 349.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dioxoaziridin-1-yl)amino]-5-(3-phenyl-1,2-oxazol-5-yl)benzoic acid is sourced from PubChem (CID 141014129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).