1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one

C20H20F2N2O4S — CID 67214883

IUPAC1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
SMILESCOCOCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)O
InChIInChI=1S/C20H20F2N2O4S/c1-13(25)19(26)24-20(11-28-12-27-2,14-6-4-3-5-7-14)29-18(23-24)16-10-15(21)8-9-17(16)22/h3-10,13,25H,11-12H2,1-2H3
InChIKeyALINZRVNFBMENR-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.06
Rot. Bonds7

About 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one

1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one (PubChem CID 67214883) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
PubChem CID67214883
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
SMILESCOCOCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)O
InChIInChI=1S/C20H20F2N2O4S/c1-13(25)19(26)24-20(11-28-12-27-2,14-6-4-3-5-7-14)29-18(23-24)16-10-15(21)8-9-17(16)22/h3-10,13,25H,11-12H2,1-2H3
InChIKeyALINZRVNFBMENR-UHFFFAOYSA-N
XLogP3.06
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
CID 67214967
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide
CID 68549476
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide
CID 87491998
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
CID 59193001

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one (CID 67214883) is 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one is COCOCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)O.
What is the InChIKey of 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
The InChIKey is ALINZRVNFBMENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-13(25)19(26)24-20(11-28-12-27-2,14-6-4-3-5-7-14)29-18(23-24)16-10-15(21)8-9-17(16)22/h3-10,13,25H,11-12H2,1-2H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one?
1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one has a molecular weight of 422.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67214883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).