[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

C24H19F3N2O3S — CID 67149491

IUPAC[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
SMILESCOc1cccc([C@H]2SC(c3ccc(C)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C24H19F3N2O3S/c1-13-7-9-14(10-8-13)22-28-29(23(30)20-17(26)11-15(25)12-18(20)27)24(33-22)16-5-4-6-19(31-2)21(16)32-3/h4-12,24H,1-3H3/t24-/m1/s1
InChIKeyJBJCOXFQDYYDCT-XMMPIXPASA-N
MW472.49 g/mol
LogP5.68
Rot. Bonds5

About [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (PubChem CID 67149491) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
PubChem CID67149491
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
SMILESCOc1cccc([C@H]2SC(c3ccc(C)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C24H19F3N2O3S/c1-13-7-9-14(10-8-13)22-28-29(23(30)20-17(26)11-15(25)12-18(20)27)24(33-22)16-5-4-6-19(31-2)21(16)32-3/h4-12,24H,1-3H3/t24-/m1/s1
InChIKeyJBJCOXFQDYYDCT-XMMPIXPASA-N
XLogP5.68
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate
CID 58025899
[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
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-pyrimidin-4-ylacetamide
CID 58025866
[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149198
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-propan-2-yloxypropyl)acetamide
CID 67149180
[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67279624

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The IUPAC name of [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (CID 67149491) is [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.
What is the SMILES notation for [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The canonical SMILES for [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is COc1cccc([C@H]2SC(c3ccc(C)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC.
What is the InChIKey of [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The InChIKey is JBJCOXFQDYYDCT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-13-7-9-14(10-8-13)22-28-29(23(30)20-17(26)11-15(25)12-18(20)27)24(33-22)16-5-4-6-19(31-2)21(16)32-3/h4-12,24H,1-3H3/t24-/m1/s1.
What are the key properties of [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone has a molecular weight of 472.49 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is sourced from PubChem (CID 67149491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).