1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

C20H19F2N3O3S — CID 89129768

IUPAC1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1OC[C@@H]2CCNO
InChIInChI=1S/C20H19F2N3O3S/c1-12(26)25-20(29-19(24-25)15-10-14(21)6-7-17(15)22)13(8-9-23-27)11-28-18-5-3-2-4-16(18)20/h2-7,10,13,23,27H,8-9,11H2,1H3/t13-,20-/m0/s1
InChIKeyKBCSSDFTBQFFTJ-RBZFPXEDSA-N
MW419.45 g/mol
LogP3.45
Rot. Bonds4

About 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (PubChem CID 89129768) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
PubChem CID89129768
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1OC[C@@H]2CCNO
InChIInChI=1S/C20H19F2N3O3S/c1-12(26)25-20(29-19(24-25)15-10-14(21)6-7-17(15)22)13(8-9-23-27)11-28-18-5-3-2-4-16(18)20/h2-7,10,13,23,27H,8-9,11H2,1H3/t13-,20-/m0/s1
InChIKeyKBCSSDFTBQFFTJ-RBZFPXEDSA-N
XLogP3.45
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 58274841
1-[(2S,3'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
(2S)-1-[(2R,3'S)-5-(2,5-difluorophenyl)-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxypropan-1-one
CID 58274896
1-[(3'R)-3'-(2-aminoethyl)-5-(3,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 163865166
[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-morpholin-4-ylmethanone
CID 58274875
1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 143891273
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70845052
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844910
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 71019957
1-[3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 76751908
ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate
CID 91068236

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The IUPAC name of 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (CID 89129768) is 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1OC[C@@H]2CCNO.
What is the InChIKey of 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The InChIKey is KBCSSDFTBQFFTJ-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-12(26)25-20(29-19(24-25)15-10-14(21)6-7-17(15)22)13(8-9-23-27)11-28-18-5-3-2-4-16(18)20/h2-7,10,13,23,27H,8-9,11H2,1H3/t13-,20-/m0/s1.
What are the key properties of 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone has a molecular weight of 419.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is sourced from PubChem (CID 89129768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).