1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone

C31H25FN2O5S — CID 67149467

IUPAC1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
SMILESCOc1c(OCc2ccc(C(C)=O)cc2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O
InChIInChI=1S/C31H25FN2O5S/c1-19(35)21-12-10-20(11-13-21)18-39-27-9-5-7-25(28(27)38-2)31-34(30(37)24-6-3-4-8-26(24)36)33-29(40-31)22-14-16-23(32)17-15-22/h3-17,31,36H,18H2,1-2H3
InChIKeySRYQESUBSYGHHV-UHFFFAOYSA-N
MW556.62 g/mol
LogP6.57
Rot. Bonds8

About 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone

1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone (PubChem CID 67149467) has the molecular formula C31H25FN2O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
PubChem CID67149467
Molecular FormulaC31H25FN2O5S
Molecular Weight556.62 g/mol
Exact Mass556.15
IUPAC Name1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
SMILESCOc1c(OCc2ccc(C(C)=O)cc2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O
InChIInChI=1S/C31H25FN2O5S/c1-19(35)21-12-10-20(11-13-21)18-39-27-9-5-7-25(28(27)38-2)31-34(30(37)24-6-3-4-8-26(24)36)33-29(40-31)22-14-16-23(32)17-15-22/h3-17,31,36H,18H2,1-2H3
InChIKeySRYQESUBSYGHHV-UHFFFAOYSA-N
XLogP6.57
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149319
[5-(4-fluorophenyl)-2-(2-methoxy-3-propoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2-hydroxyphenyl)methanone
CID 67149480
3-[[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide
CID 58025690
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one
CID 87287180
[2-[3-[[4-(1-aminoethenyl)phenyl]methoxy]-2-methoxyphenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone;(2,6-difluoro-4-methoxyphenyl)-[2-[2-(difluoromethoxy)phenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone;1-[3-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 159288991
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149267
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149454

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone (CID 67149467) is 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone is COc1c(OCc2ccc(C(C)=O)cc2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O.
What is the InChIKey of 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone?
The InChIKey is SRYQESUBSYGHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O5S/c1-19(35)21-12-10-20(11-13-21)18-39-27-9-5-7-25(28(27)38-2)31-34(30(37)24-6-3-4-8-26(24)36)33-29(40-31)22-14-16-23(32)17-15-22/h3-17,31,36H,18H2,1-2H3.
What are the key properties of 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone?
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone has a molecular weight of 556.62 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone is sourced from PubChem (CID 67149467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).