2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C24H14N4O5S2 — CID 145055109

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055109) has the molecular formula C24H14N4O5S2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 145055109
• Molecular Formula: C24H14N4O5S2
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.04
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ncc(-c5ccc(S)s5)o4)ccn3)n2)c1
• InChI: InChI=1S/C24H14N4O5S2/c29-23(30)13-4-6-26-16(8-13)18-10-14(24(31)32)9-17(28-18)15-7-12(3-5-25-15)22-27-11-19(33-22)20-1-2-21(34)35-20/h1-11,34H,(H,29,30)(H,31,32)
• InChIKey: COTJZEYIPYTOME-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 139.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055109) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ncc(-c5ccc(S)s5)o4)ccn3)n2)c1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is COTJZEYIPYTOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O5S2/c29-23(30)13-4-6-26-16(8-13)18-10-14(24(31)32)9-17(28-18)15-7-12(3-5-25-15)22-27-11-19(33-22)20-1-2-21(34)35-20/h1-11,34H,(H,29,30)(H,31,32).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 502.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-sulfanylthiophen-2-yl)-1,3-oxazol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).