acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol

C20H30FN3O4S — CID 91488741

About acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol

acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol (PubChem CID 91488741) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol.

Molecular Properties

• Compound Name: acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
• PubChem CID: 91488741
• Molecular Formula: C20H30FN3O4S
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.19
• IUPAC Name: acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
• SMILES: CC#N.CC(C)O.CC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C15H19FN2O3S.C3H8O.C2H3N/c1-2-12-10-18(15(19)21-12)11-3-4-14(13(16)9-11)17-5-7-22(20)8-6-17;1-3(2)4;1-2-3/h3-4,9,12H,2,5-8,10H2,1H3;3-4H,1-2H3;1H3/t12-;;/m0../s1
• InChIKey: KBTFIYCUGXAUQT-LTCKWSDVSA-N
• XLogP: 3.05
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol?

The IUPAC name of acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol (CID 91488741) is acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol.

What is the SMILES notation for acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol?

The canonical SMILES for acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol is CC#N.CC(C)O.CC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol?

The InChIKey is KBTFIYCUGXAUQT-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H19FN2O3S.C3H8O.C2H3N/c1-2-12-10-18(15(19)21-12)11-3-4-14(13(16)9-11)17-5-7-22(20)8-6-17;1-3(2)4;1-2-3/h3-4,9,12H,2,5-8,10H2,1H3;3-4H,1-2H3;1H3/t12-;;/m0../s1.

What are the key properties of acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol?

acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol has a molecular weight of 427.54 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol is sourced from PubChem (CID 91488741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).