(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

C23H24F2N2O3S — CID 58274896

IUPAC(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
SMILESCCC[C@H]1COc2ccccc2[C@]12SC(c1cc(F)ccc1F)=NN2C(=O)[C@H](C)OC
InChIInChI=1S/C23H24F2N2O3S/c1-4-7-15-13-30-20-9-6-5-8-18(20)23(15)27(22(28)14(2)29-3)26-21(31-23)17-12-16(24)10-11-19(17)25/h5-6,8-12,14-15H,4,7,13H2,1-3H3/t14-,15-,23+/m0/s1
InChIKeyRZSXNINFJQACMC-XAPDGSRCSA-N
MW446.52 g/mol
LogP4.90
Rot. Bonds5

About (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

(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 (PubChem CID 58274896) has the molecular formula C23H24F2N2O3S and a molecular weight of 446.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58274896
Molecular FormulaC23H24F2N2O3S
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC Name(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
SMILESCCC[C@H]1COc2ccccc2[C@]12SC(c1cc(F)ccc1F)=NN2C(=O)[C@H](C)OC
InChIInChI=1S/C23H24F2N2O3S/c1-4-7-15-13-30-20-9-6-5-8-18(20)23(15)27(22(28)14(2)29-3)26-21(31-23)17-12-16(24)10-11-19(17)25/h5-6,8-12,14-15H,4,7,13H2,1-3H3/t14-,15-,23+/m0/s1
InChIKeyRZSXNINFJQACMC-XAPDGSRCSA-N
XLogP4.90
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 89129768
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,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'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 143891273
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
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
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
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)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H]1COc2ccccc2[C@]12SC(c1cc(F)ccc1F)=NN2C(=O)[C@H](C)OC.
What is the InChIKey of (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?
The InChIKey is RZSXNINFJQACMC-XAPDGSRCSA-N. The full InChI is InChI=1S/C23H24F2N2O3S/c1-4-7-15-13-30-20-9-6-5-8-18(20)23(15)27(22(28)14(2)29-3)26-21(31-23)17-12-16(24)10-11-19(17)25/h5-6,8-12,14-15H,4,7,13H2,1-3H3/t14-,15-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58274896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).