(2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one

C22H20F3N3O5S — CID 58274840

About (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one

(2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one (PubChem CID 58274840) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one
• PubChem CID: 58274840
• Molecular Formula: C22H20F3N3O5S
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.11
• IUPAC Name: (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one
• SMILES: CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC12c1cc(F)ccc1OCC2CC[N+](=O)[O-]
• InChI: InChI=1S/C22H20F3N3O5S/c1-12(32-2)21(29)28-22(34-20(26-28)16-9-14(23)3-5-18(16)25)13(7-8-27(30)31)11-33-19-6-4-15(24)10-17(19)22/h3-6,9-10,12-13H,7-8,11H2,1-2H3/t12-,13?,22?/m0/s1
• InChIKey: VQZCGDRNUKSDFF-RKMNEVLWSA-N
• XLogP: 3.90
• TPSA: 94.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one?

The IUPAC name of (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one (CID 58274840) is (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one.

What is the SMILES notation for (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one?

The canonical SMILES for (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one is CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC12c1cc(F)ccc1OCC2CC[N+](=O)[O-].

What is the InChIKey of (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one?

The InChIKey is VQZCGDRNUKSDFF-RKMNEVLWSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c1-12(32-2)21(29)28-22(34-20(26-28)16-9-14(23)3-5-18(16)25)13(7-8-27(30)31)11-33-19-6-4-15(24)10-17(19)22/h3-6,9-10,12-13H,7-8,11H2,1-2H3/t12-,13?,22?/m0/s1.

What are the key properties of (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one?

(2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one has a molecular weight of 495.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-(2,5-difluorophenyl)-6'-fluoro-3'-(2-nitroethyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 58274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).