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

C20H18ClF2N3O2S — CID 58274609

IUPAC1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-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@@]12c1cc(Cl)ccc1OC[C@H]2CCN
InChIInChI=1S/C20H18ClF2N3O2S/c1-11(27)26-20(29-19(25-26)15-9-14(22)3-4-17(15)23)12(6-7-24)10-28-18-5-2-13(21)8-16(18)20/h2-5,8-9,12H,6-7,10,24H2,1H3/t12-,20+/m1/s1
InChIKeyZTLKHUMRYPYMTA-ODXCJYRJSA-N
MW437.90 g/mol
LogP4.09
Rot. Bonds3

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

1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (PubChem CID 58274609) has the molecular formula C20H18ClF2N3O2S and a molecular weight of 437.90 g/mol. Its IUPAC name is 1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-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)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
PubChem CID58274609
Molecular FormulaC20H18ClF2N3O2S
Molecular Weight437.90 g/mol
Exact Mass437.08
IUPAC Name1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-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@@]12c1cc(Cl)ccc1OC[C@H]2CCN
InChIInChI=1S/C20H18ClF2N3O2S/c1-11(27)26-20(29-19(25-26)15-9-14(22)3-4-17(15)23)12(6-7-24)10-28-18-5-2-13(21)8-16(18)20/h2-5,8-9,12H,6-7,10,24H2,1H3/t12-,20+/m1/s1
InChIKeyZTLKHUMRYPYMTA-ODXCJYRJSA-N
XLogP4.09
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.09
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)-6'-chloro-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)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (CID 58274609) is 1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-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)-6'-chloro-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)-6'-chloro-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@@]12c1cc(Cl)ccc1OC[C@H]2CCN.
What is the InChIKey of 1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
The InChIKey is ZTLKHUMRYPYMTA-ODXCJYRJSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2S/c1-11(27)26-20(29-19(25-26)15-9-14(22)3-4-17(15)23)12(6-7-24)10-28-18-5-2-13(21)8-16(18)20/h2-5,8-9,12H,6-7,10,24H2,1H3/t12-,20+/m1/s1.
What are the key properties of 1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?
1-[(2S,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone has a molecular weight of 437.90 g/mol, XLogP of 4.09, 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)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is sourced from PubChem (CID 58274609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).