5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one

C30H28F2N2O5S — CID 67253293

About 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one

5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one (PubChem CID 67253293) has the molecular formula C30H28F2N2O5S and a molecular weight of 566.63 g/mol. Its IUPAC name is 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one
• PubChem CID: 67253293
• Molecular Formula: C30H28F2N2O5S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one
• SMILES: Cc1cc(C#CCO)cc(C)c1-n1cc(-c2nc(C3CCS(O)(O)CC3)oc2-c2ccc(F)cc2F)ccc1=O
• InChI: InChI=1S/C30H28F2N2O5S/c1-18-14-20(4-3-11-35)15-19(2)28(18)34-17-22(5-8-26(34)36)27-29(24-7-6-23(31)16-25(24)32)39-30(33-27)21-9-12-40(37,38)13-10-21/h5-8,14-17,21,35,37-38H,9-13H2,1-2H3
• InChIKey: RMNZQPWJTUXRGV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one?

The IUPAC name of 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one (CID 67253293) is 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one.

What is the SMILES notation for 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one?

The canonical SMILES for 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one is Cc1cc(C#CCO)cc(C)c1-n1cc(-c2nc(C3CCS(O)(O)CC3)oc2-c2ccc(F)cc2F)ccc1=O.

What is the InChIKey of 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one?

The InChIKey is RMNZQPWJTUXRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N2O5S/c1-18-14-20(4-3-11-35)15-19(2)28(18)34-17-22(5-8-26(34)36)27-29(24-7-6-23(31)16-25(24)32)39-30(33-27)21-9-12-40(37,38)13-10-21/h5-8,14-17,21,35,37-38H,9-13H2,1-2H3.

What are the key properties of 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one?

5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one has a molecular weight of 566.63 g/mol, XLogP of 6.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2,4-difluorophenyl)-2-(1,1-dihydroxythian-4-yl)-1,3-oxazol-4-yl]-1-[4-(3-hydroxyprop-1-ynyl)-2,6-dimethylphenyl]pyridin-2-one is sourced from PubChem (CID 67253293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).