(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone

C22H15F3N2O3S — CID 67149343

IUPAC(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1cc(F)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1O
InChIInChI=1S/C22H15F3N2O3S/c1-30-18-11-14(24)9-10-15(18)22-27(21(29)16-3-2-4-17(25)19(16)28)26-20(31-22)12-5-7-13(23)8-6-12/h2-11,22,28H,1H3
InChIKeyMKUJSZCRCGJDPN-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.07
Rot. Bonds4

About (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone

(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone (PubChem CID 67149343) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
PubChem CID67149343
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Name(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1cc(F)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1O
InChIInChI=1S/C22H15F3N2O3S/c1-30-18-11-14(24)9-10-15(18)22-27(21(29)16-3-2-4-17(25)19(16)28)26-20(31-22)12-5-7-13(23)8-6-12/h2-11,22,28H,1H3
InChIKeyMKUJSZCRCGJDPN-UHFFFAOYSA-N
XLogP5.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149473
(5-fluoro-2-methylphenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58026027
[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
[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 87287161
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149278
[5-(4-fluorophenyl)-2-(2-methoxy-3-propoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2-hydroxyphenyl)methanone
CID 67149480
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 67149467
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The IUPAC name of (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone (CID 67149343) is (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone.
What is the SMILES notation for (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The canonical SMILES for (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone is COc1cc(F)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1O.
What is the InChIKey of (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The InChIKey is MKUJSZCRCGJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-30-18-11-14(24)9-10-15(18)22-27(21(29)16-3-2-4-17(25)19(16)28)26-20(31-22)12-5-7-13(23)8-6-12/h2-11,22,28H,1H3.
What are the key properties of (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone has a molecular weight of 444.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone is sourced from PubChem (CID 67149343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).