[4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

C22H14FNO3S2 — CID 46611736

IUPAC[4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14FNO3S2/c23-17-5-1-14(2-6-17)21(26)15-3-7-19(8-4-15)27-20(25)11-18-13-29-22(24-18)16-9-10-28-12-16/h1-10,12-13H,11H2
InChIKeyFTYNIVBFDXGRQE-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.39
Rot. Bonds6

About [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

[4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 46611736) has the molecular formula C22H14FNO3S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID46611736
Molecular FormulaC22H14FNO3S2
Molecular Weight423.49 g/mol
Exact Mass423.04
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H14FNO3S2/c23-17-5-1-14(2-6-17)21(26)15-3-7-19(8-4-15)27-20(25)11-18-13-29-22(24-18)16-9-10-28-12-16/h1-10,12-13H,11H2
InChIKeyFTYNIVBFDXGRQE-UHFFFAOYSA-N
XLogP5.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]oxyphenyl]acetate
CID 18273893
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129152
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 40819824
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 35545507
(2-amino-2-oxoethyl) 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129066
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129993
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130664
methyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxybenzoate
CID 7956863
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130660
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130583
(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 16557201

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (CID 46611736) is [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is O=C(Cc1csc(-c2ccsc2)n1)Oc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is FTYNIVBFDXGRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO3S2/c23-17-5-1-14(2-6-17)21(26)15-3-7-19(8-4-15)27-20(25)11-18-13-29-22(24-18)16-9-10-28-12-16/h1-10,12-13H,11H2.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
[4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 423.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 46611736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).