3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid

C30H23FN2O6S — CID 67149319

IUPAC3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1c(OCc2cccc(C(=O)O)c2)cccc1[C@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O
InChIInChI=1S/C30H23FN2O6S/c1-38-26-23(9-5-11-25(26)39-17-18-6-4-7-20(16-18)30(36)37)29-33(28(35)22-8-2-3-10-24(22)34)32-27(40-29)19-12-14-21(31)15-13-19/h2-16,29,34H,17H2,1H3,(H,36,37)/t29-/m1/s1
InChIKeyGWQYXKSDRANYKB-GDLZYMKVSA-N
MW558.59 g/mol
LogP6.07
Rot. Bonds8

About 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid

3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 67149319) has the molecular formula C30H23FN2O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID67149319
Molecular FormulaC30H23FN2O6S
Molecular Weight558.59 g/mol
Exact Mass558.13
IUPAC Name3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1c(OCc2cccc(C(=O)O)c2)cccc1[C@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O
InChIInChI=1S/C30H23FN2O6S/c1-38-26-23(9-5-11-25(26)39-17-18-6-4-7-20(16-18)30(36)37)29-33(28(35)22-8-2-3-10-24(22)34)32-27(40-29)19-12-14-21(31)15-13-19/h2-16,29,34H,17H2,1H3,(H,36,37)/t29-/m1/s1
InChIKeyGWQYXKSDRANYKB-GDLZYMKVSA-N
XLogP6.07
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 67149467
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
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-[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
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
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-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149454
[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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid (CID 67149319) is 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid is COc1c(OCc2cccc(C(=O)O)c2)cccc1[C@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O.
What is the InChIKey of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is GWQYXKSDRANYKB-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H23FN2O6S/c1-38-26-23(9-5-11-25(26)39-17-18-6-4-7-20(16-18)30(36)37)29-33(28(35)22-8-2-3-10-24(22)34)32-27(40-29)19-12-14-21(31)15-13-19/h2-16,29,34H,17H2,1H3,(H,36,37)/t29-/m1/s1.
What are the key properties of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid?
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 558.59 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 67149319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).