4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

C25H16ClFN4O5S — CID 122623945

About 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122623945) has the molecular formula C25H16ClFN4O5S and a molecular weight of 538.94 g/mol. Its IUPAC name is 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
• PubChem CID: 122623945
• Molecular Formula: C25H16ClFN4O5S
• Molecular Weight: 538.94 g/mol
• Exact Mass: 538.05
• IUPAC Name: 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
• SMILES: O=C(O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-c5cnco5)c[n+]([O-])c43)[nH]2)c1F
• InChI: InChI=1S/C25H16ClFN4O5S/c26-14-1-2-15(19-8-28-11-36-19)16(6-14)13-5-12-3-4-25(34,22(12)31(35)9-13)24-29-7-18(30-24)17-10-37-21(20(17)27)23(32)33/h1-2,5-11,34H,3-4H2,(H,29,30)(H,32,33)
• InChIKey: JBICVSWJLOMIGG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 139.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The IUPAC name of 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (CID 122623945) is 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is O=C(O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-c5cnco5)c[n+]([O-])c43)[nH]2)c1F.

What is the InChIKey of 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The InChIKey is JBICVSWJLOMIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4O5S/c26-14-1-2-15(19-8-28-11-36-19)16(6-14)13-5-12-3-4-25(34,22(12)31(35)9-13)24-29-7-18(30-24)17-10-37-21(20(17)27)23(32)33/h1-2,5-11,34H,3-4H2,(H,29,30)(H,32,33).

What are the key properties of 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 538.94 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122623945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).