1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

C20H17F4N3O2S — CID 58274695

IUPAC1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)c(F)cc1OC[C@H]2CCN
InChIInChI=1S/C20H17F4N3O2S/c1-10(28)27-20(30-19(26-27)13-6-12(21)2-3-15(13)22)11(4-5-25)9-29-18-8-17(24)16(23)7-14(18)20/h2-3,6-8,11H,4-5,9,25H2,1H3/t11-,20+/m1/s1
InChIKeyFUZQTOPGYJUXHS-GIPWTMENSA-N
MW439.43 g/mol
LogP3.71
Rot. Bonds3

About 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (PubChem CID 58274695) has the molecular formula C20H17F4N3O2S and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[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)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
PubChem CID58274695
Molecular FormulaC20H17F4N3O2S
Molecular Weight439.43 g/mol
Exact Mass439.10
IUPAC Name1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)c(F)cc1OC[C@H]2CCN
InChIInChI=1S/C20H17F4N3O2S/c1-10(28)27-20(30-19(26-27)13-6-12(21)2-3-15(13)22)11(4-5-25)9-29-18-8-17(24)16(23)7-14(18)20/h2-3,6-8,11H,4-5,9,25H2,1H3/t11-,20+/m1/s1
InChIKeyFUZQTOPGYJUXHS-GIPWTMENSA-N
XLogP3.71
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[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)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (CID 58274695) is 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[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)-6',7'-difluorospiro[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)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)c(F)cc1OC[C@H]2CCN.
What is the InChIKey of 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The InChIKey is FUZQTOPGYJUXHS-GIPWTMENSA-N. The full InChI is InChI=1S/C20H17F4N3O2S/c1-10(28)27-20(30-19(26-27)13-6-12(21)2-3-15(13)22)11(4-5-25)9-29-18-8-17(24)16(23)7-14(18)20/h2-3,6-8,11H,4-5,9,25H2,1H3/t11-,20+/m1/s1.
What are the key properties of 1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone has a molecular weight of 439.43 g/mol, XLogP of 3.71, 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)-6',7'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is sourced from PubChem (CID 58274695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).