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

C23H16F4N2O3S — CID 23648553

IUPAC[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
SMILESCOc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)c(F)cc2F)c1OC
InChIInChI=1S/C23H16F4N2O3S/c1-31-19-5-3-4-14(20(19)32-2)23-29(22(30)15-10-17(26)18(27)11-16(15)25)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3
InChIKeyROLKOYRAZLSJBT-UHFFFAOYSA-N
MW476.45 g/mol
LogP5.51
Rot. Bonds5

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

[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone (PubChem CID 23648553) has the molecular formula C23H16F4N2O3S and a molecular weight of 476.45 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
PubChem CID23648553
Molecular FormulaC23H16F4N2O3S
Molecular Weight476.45 g/mol
Exact Mass476.08
IUPAC Name[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
SMILESCOc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)c(F)cc2F)c1OC
InChIInChI=1S/C23H16F4N2O3S/c1-31-19-5-3-4-14(20(19)32-2)23-29(22(30)15-10-17(26)18(27)11-16(15)25)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3
InChIKeyROLKOYRAZLSJBT-UHFFFAOYSA-N
XLogP5.51
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
[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
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
(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
[5-(4-fluorophenyl)-2-(2-methoxy-3-propoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2-hydroxyphenyl)methanone
CID 67149480
(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149473
[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate
CID 58025899
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149319

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone (CID 23648553) is [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone is COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2cc(F)c(F)cc2F)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
The InChIKey is ROLKOYRAZLSJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3S/c1-31-19-5-3-4-14(20(19)32-2)23-29(22(30)15-10-17(26)18(27)11-16(15)25)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone?
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone has a molecular weight of 476.45 g/mol, XLogP of 5.51, 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]-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 23648553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).