2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid

C12H10ClN3O4 — CID 81178009

IUPAC2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccon1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O4/c13-10-2-1-7(5-9(10)11(17)18)15-12(19)14-6-8-3-4-20-16-8/h1-5H,6H2,(H,17,18)(H2,14,15,19)
InChIKeyKYDXDWYFKPABOS-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.35
Rot. Bonds4

About 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid

2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 81178009) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID81178009
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccon1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O4/c13-10-2-1-7(5-9(10)11(17)18)15-12(19)14-6-8-3-4-20-16-8/h1-5H,6H2,(H,17,18)(H2,14,15,19)
InChIKeyKYDXDWYFKPABOS-UHFFFAOYSA-N
XLogP2.35
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177742
3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177747
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303931
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
1-amino-3-(1,2-oxazol-3-ylmethyl)urea
CID 81177768
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 72878705
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 118795968
5-chloro-2-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 81177559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (CID 81178009) is 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccon1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is KYDXDWYFKPABOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c13-10-2-1-7(5-9(10)11(17)18)15-12(19)14-6-8-3-4-20-16-8/h1-5H,6H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 295.68 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 81178009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).