(3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]

C18H15F2N3O3S — CID 124635365

IUPAC(3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]
SMILESO=[N+]([O-])CC[C@H]1COc2ccccc2[C@]12NN=C(c1cc(F)ccc1F)S2
InChIInChI=1S/C18H15F2N3O3S/c19-12-5-6-15(20)13(9-12)17-21-22-18(27-17)11(7-8-23(24)25)10-26-16-4-2-1-3-14(16)18/h1-6,9,11,22H,7-8,10H2/t11-,18-/m0/s1
InChIKeyORMOGCQQYLHSFG-VOJFVSQTSA-N
MW391.40 g/mol
LogP3.49
Rot. Bonds4

About (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]

(3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole] (PubChem CID 124635365) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole].

Molecular Properties

Compound Name(3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]
PubChem CID124635365
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name(3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]
SMILESO=[N+]([O-])CC[C@H]1COc2ccccc2[C@]12NN=C(c1cc(F)ccc1F)S2
InChIInChI=1S/C18H15F2N3O3S/c19-12-5-6-15(20)13(9-12)17-21-22-18(27-17)11(7-8-23(24)25)10-26-16-4-2-1-3-14(16)18/h1-6,9,11,22H,7-8,10H2/t11-,18-/m0/s1
InChIKeyORMOGCQQYLHSFG-VOJFVSQTSA-N
XLogP3.49
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
[(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
(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
6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene
CID 89193832
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
CID 42635775
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one
CID 58274962
3-[(2R)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 141143910
3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 70896047

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]?
The IUPAC name of (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole] (CID 124635365) is (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole].
What is the SMILES notation for (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]?
The canonical SMILES for (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole] is O=[N+]([O-])CC[C@H]1COc2ccccc2[C@]12NN=C(c1cc(F)ccc1F)S2.
What is the InChIKey of (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]?
The InChIKey is ORMOGCQQYLHSFG-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c19-12-5-6-15(20)13(9-12)17-21-22-18(27-17)11(7-8-23(24)25)10-26-16-4-2-1-3-14(16)18/h1-6,9,11,22H,7-8,10H2/t11-,18-/m0/s1.
What are the key properties of (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole]?
(3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole] has a molecular weight of 391.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5'-(2,5-difluorophenyl)-3-(2-nitroethyl)spiro[2,3-dihydrochromene-4,2'-3H-1,3,4-thiadiazole] is sourced from PubChem (CID 124635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).