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

C24H20F2N2O3S — CID 23648543

IUPAC[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCOc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)ccc2C)c1OC
InChIInChI=1S/C24H20F2N2O3S/c1-14-7-10-17(26)13-19(14)23(29)28-24(18-5-4-6-20(30-2)21(18)31-3)32-22(27-28)15-8-11-16(25)12-9-15/h4-13,24H,1-3H3
InChIKeyVKBIQBUYQXDRMY-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.54
Rot. Bonds5

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

[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 23648543) has the molecular formula C24H20F2N2O3S and a molecular weight of 454.50 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID23648543
Molecular FormulaC24H20F2N2O3S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCOc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)ccc2C)c1OC
InChIInChI=1S/C24H20F2N2O3S/c1-14-7-10-17(26)13-19(14)23(29)28-24(18-5-4-6-20(30-2)21(18)31-3)32-22(27-28)15-8-11-16(25)12-9-15/h4-13,24H,1-3H3
InChIKeyVKBIQBUYQXDRMY-UHFFFAOYSA-N
XLogP5.54
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149454
[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 87287161
3-[[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149343
[5-(4-fluorophenyl)-2-(2-methoxy-3-propoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2-hydroxyphenyl)methanone
CID 67149480
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
(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149473
(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149278

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone (CID 23648543) is [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone is COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)ccc2C)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is VKBIQBUYQXDRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3S/c1-14-7-10-17(26)13-19(14)23(29)28-24(18-5-4-6-20(30-2)21(18)31-3)32-22(27-28)15-8-11-16(25)12-9-15/h4-13,24H,1-3H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone?
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 454.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 23648543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).