O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

C21H24F2N6O4S2 — CID 147642901

About O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (PubChem CID 147642901) has the molecular formula C21H24F2N6O4S2 and a molecular weight of 526.59 g/mol. Its IUPAC name is O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

Molecular Properties

• Compound Name: O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• PubChem CID: 147642901
• Molecular Formula: C21H24F2N6O4S2
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.13
• IUPAC Name: O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• SMILES: COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Cc4nncs4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C21H24F2N6O4S2/c1-32-19(34)3-2-14-11-28(21(31)33-14)13-8-15(22)20(16(23)9-13)27-5-4-25-29(7-6-27)18(30)10-17-26-24-12-35-17/h8-9,12,14,25H,2-7,10-11H2,1H3/t14-/m0/s1
• InChIKey: GHZAFYFXPHGHHY-AWEZNQCLSA-N
• XLogP: 2.29
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The IUPAC name of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (CID 147642901) is O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

What is the SMILES notation for O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The canonical SMILES for O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Cc4nncs4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The InChIKey is GHZAFYFXPHGHHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F2N6O4S2/c1-32-19(34)3-2-14-11-28(21(31)33-14)13-8-15(22)20(16(23)9-13)27-5-4-25-29(7-6-27)18(30)10-17-26-24-12-35-17/h8-9,12,14,25H,2-7,10-11H2,1H3/t14-/m0/s1.

What are the key properties of O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate has a molecular weight of 526.59 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is sourced from PubChem (CID 147642901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).