O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate

C18H21FN4O4S2 — CID 58361802

About O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate

O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate (PubChem CID 58361802) has the molecular formula C18H21FN4O4S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate.

Molecular Properties

• Compound Name: O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate
• PubChem CID: 58361802
• Molecular Formula: C18H21FN4O4S2
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.10
• IUPAC Name: O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate
• SMILES: COC(=S)CC[C@H]1CN(c2ccc(N3C=NN(C(=S)OC)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C18H21FN4O4S2/c1-25-16(28)6-4-13-10-22(17(24)27-13)12-3-5-15(14(19)9-12)21-7-8-23(20-11-21)18(29)26-2/h3,5,9,11,13H,4,6-8,10H2,1-2H3/t13-/m0/s1
• InChIKey: HRFBSKZUSHSEMP-ZDUSSCGKSA-N
• XLogP: 2.90
• TPSA: 66.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate?

The IUPAC name of O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate (CID 58361802) is O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate.

What is the SMILES notation for O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate?

The canonical SMILES for O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate is COC(=S)CC[C@H]1CN(c2ccc(N3C=NN(C(=S)OC)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate?

The InChIKey is HRFBSKZUSHSEMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN4O4S2/c1-25-16(28)6-4-13-10-22(17(24)27-13)12-3-5-15(14(19)9-12)21-7-8-23(20-11-21)18(29)26-2/h3,5,9,11,13H,4,6-8,10H2,1-2H3/t13-/m0/s1.

What are the key properties of O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate?

O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate has a molecular weight of 440.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate is sourced from PubChem (CID 58361802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).