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

C23H18F2N2O3S — CID 67149473

IUPAC(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1cc(C)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1O
InChIInChI=1S/C23H18F2N2O3S/c1-13-6-11-16(19(12-13)30-2)23-27(22(29)17-4-3-5-18(25)20(17)28)26-21(31-23)14-7-9-15(24)10-8-14/h3-12,23,28H,1-2H3
InChIKeyYRBUWYQGUVZDKS-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.24
Rot. Bonds4

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

(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone (PubChem CID 67149473) has the molecular formula C23H18F2N2O3S and a molecular weight of 440.47 g/mol. Its IUPAC name is (3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
PubChem CID67149473
Molecular FormulaC23H18F2N2O3S
Molecular Weight440.47 g/mol
Exact Mass440.10
IUPAC Name(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1cc(C)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1O
InChIInChI=1S/C23H18F2N2O3S/c1-13-6-11-16(19(12-13)30-2)23-27(22(29)17-4-3-5-18(25)20(17)28)26-21(31-23)14-7-9-15(24)10-8-14/h3-12,23,28H,1-2H3
InChIKeyYRBUWYQGUVZDKS-UHFFFAOYSA-N
XLogP5.24
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149343
(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
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
[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
[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
(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149278
[(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)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The IUPAC name of (3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone (CID 67149473) is (3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone.
What is the SMILES notation for (3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The canonical SMILES for (3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone is COc1cc(C)ccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cccc(F)c1O.
What is the InChIKey of (3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The InChIKey is YRBUWYQGUVZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3S/c1-13-6-11-16(19(12-13)30-2)23-27(22(29)17-4-3-5-18(25)20(17)28)26-21(31-23)14-7-9-15(24)10-8-14/h3-12,23,28H,1-2H3.
What are the key properties of (3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone has a molecular weight of 440.47 g/mol, XLogP of 5.24, 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)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone is sourced from PubChem (CID 67149473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).