[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone

C22H14F4N2O2S — CID 58025612

IUPAC[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=CN1C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C22H14F4N2O2S/c1-30-20-14(3-2-8-27-20)22-28(11-19(31-22)12-4-6-13(23)7-5-12)21(29)15-9-17(25)18(26)10-16(15)24/h2-11,22H,1H3
InChIKeyDNOMVAOWUVWHAX-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.53
Rot. Bonds4

About [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone

[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone (PubChem CID 58025612) has the molecular formula C22H14F4N2O2S and a molecular weight of 446.43 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
PubChem CID58025612
Molecular FormulaC22H14F4N2O2S
Molecular Weight446.43 g/mol
Exact Mass446.07
IUPAC Name[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=CN1C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C22H14F4N2O2S/c1-30-20-14(3-2-8-27-20)22-28(11-19(31-22)12-4-6-13(23)7-5-12)21(29)15-9-17(25)18(26)10-16(15)24/h2-11,22H,1H3
InChIKeyDNOMVAOWUVWHAX-UHFFFAOYSA-N
XLogP5.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,3-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]methanone
CID 58025741
(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
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58025613
cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58025767
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 87287161
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)-[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
(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149473

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone (CID 58025612) is [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone is COc1ncccc1C1SC(c2ccc(F)cc2)=CN1C(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
The InChIKey is DNOMVAOWUVWHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O2S/c1-30-20-14(3-2-8-27-20)22-28(11-19(31-22)12-4-6-13(23)7-5-12)21(29)15-9-17(25)18(26)10-16(15)24/h2-11,22H,1H3.
What are the key properties of [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone has a molecular weight of 446.43 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 58025612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).