[6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid

C19H12ClFN4O3S2 — CID 175276283

About [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid

[6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid (PubChem CID 175276283) has the molecular formula C19H12ClFN4O3S2 and a molecular weight of 462.92 g/mol. Its IUPAC name is [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid.

Molecular Properties

• Compound Name: [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid
• PubChem CID: 175276283
• Molecular Formula: C19H12ClFN4O3S2
• Molecular Weight: 462.92 g/mol
• Exact Mass: 462.00
• IUPAC Name: [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid
• SMILES: O=S(O)Cc1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)nn1
• InChI: InChI=1S/C19H12ClFN4O3S2/c20-12-3-8-16(22-9-12)29-19-17(15-7-6-14(24-25-15)10-30(26)27)23-18(28-19)11-1-4-13(21)5-2-11/h1-9H,10H2,(H,26,27)
• InChIKey: GMSRZFIYOXUUFP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 102.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.92
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid?

The IUPAC name of [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid (CID 175276283) is [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid.

What is the SMILES notation for [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid?

The canonical SMILES for [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid is O=S(O)Cc1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)nn1.

What is the InChIKey of [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid?

The InChIKey is GMSRZFIYOXUUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O3S2/c20-12-3-8-16(22-9-12)29-19-17(15-7-6-14(24-25-15)10-30(26)27)23-18(28-19)11-1-4-13(21)5-2-11/h1-9H,10H2,(H,26,27).

What are the key properties of [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid?

[6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid has a molecular weight of 462.92 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid is sourced from PubChem (CID 175276283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).