ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate

C22H23F2N3O3S — CID 91068236

IUPACethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate
SMILESCCOC(=O)N1N=C(c2cc(C)ccc2F)SC12c1cc(F)ccc1OCC2CCN
InChIInChI=1S/C22H23F2N3O3S/c1-3-29-21(28)27-22(31-20(26-27)16-10-13(2)4-6-18(16)24)14(8-9-25)12-30-19-7-5-15(23)11-17(19)22/h4-7,10-11,14H,3,8-9,12,25H2,1-2H3
InChIKeyTXNIHDNXNUWPGR-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.35
Rot. Bonds4

About ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate

ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate (PubChem CID 91068236) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate.

Molecular Properties

Compound Nameethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate
PubChem CID91068236
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Nameethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate
SMILESCCOC(=O)N1N=C(c2cc(C)ccc2F)SC12c1cc(F)ccc1OCC2CCN
InChIInChI=1S/C22H23F2N3O3S/c1-3-29-21(28)27-22(31-20(26-27)16-10-13(2)4-6-18(16)24)14(8-9-25)12-30-19-7-5-15(23)11-17(19)22/h4-7,10-11,14H,3,8-9,12,25H2,1-2H3
InChIKeyTXNIHDNXNUWPGR-UHFFFAOYSA-N
XLogP4.35
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 76751908
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
[(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'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
(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
(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-[(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
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
1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274973

Frequently Asked Questions

What is the IUPAC name of ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate?
The IUPAC name of 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) is ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate.
What is the SMILES notation for ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate?
The canonical SMILES for ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate is CCOC(=O)N1N=C(c2cc(C)ccc2F)SC12c1cc(F)ccc1OCC2CCN.
What is the InChIKey of ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate?
The InChIKey is TXNIHDNXNUWPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-3-29-21(28)27-22(31-20(26-27)16-10-13(2)4-6-18(16)24)14(8-9-25)12-30-19-7-5-15(23)11-17(19)22/h4-7,10-11,14H,3,8-9,12,25H2,1-2H3.
What are the key properties of ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate?
ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3'-(2-aminoethyl)-6'-fluoro-5-(2-fluoro-5-methylphenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-carboxylate is sourced from PubChem (CID 91068236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).