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

C20H19F2N3O2S — CID 58274650

IUPAC1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)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]2CCN
InChIInChI=1S/C20H19F2N3O2S/c1-12(26)25-20(28-19(24-25)15-10-14(21)6-7-17(15)22)13(8-9-23)11-27-18-5-3-2-4-16(18)20/h2-7,10,13H,8-9,11,23H2,1H3/t13-,20+/m1/s1
InChIKeyPAIDEOHMWDDWTK-XCLFUZPHSA-N
MW403.45 g/mol
LogP3.43
Rot. Bonds3

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

1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (PubChem CID 58274650) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
PubChem CID58274650
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)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]2CCN
InChIInChI=1S/C20H19F2N3O2S/c1-12(26)25-20(28-19(24-25)15-10-14(21)6-7-17(15)22)13(8-9-23)11-27-18-5-3-2-4-16(18)20/h2-7,10,13H,8-9,11,23H2,1H3/t13-,20+/m1/s1
InChIKeyPAIDEOHMWDDWTK-XCLFUZPHSA-N
XLogP3.43
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The IUPAC name of 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (CID 58274650) is 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)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]2CCN.
What is the InChIKey of 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The InChIKey is PAIDEOHMWDDWTK-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-12(26)25-20(28-19(24-25)15-10-14(21)6-7-17(15)22)13(8-9-23)11-27-18-5-3-2-4-16(18)20/h2-7,10,13H,8-9,11,23H2,1H3/t13-,20+/m1/s1.
What are the key properties of 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone has a molecular weight of 403.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is sourced from PubChem (CID 58274650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).