[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C19H14ClFN2O3S2 — CID 55522233

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SCc1cscn1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C19H14ClFN2O3S2/c20-12-5-6-15(21)16(7-12)23-18(24)8-26-19(25)14-3-1-2-4-17(14)28-10-13-9-27-11-22-13/h1-7,9,11H,8,10H2,(H,23,24)
InChIKeyGEGVMLMOIHQBEQ-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.02
Rot. Bonds7

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 55522233) has the molecular formula C19H14ClFN2O3S2 and a molecular weight of 436.92 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID55522233
Molecular FormulaC19H14ClFN2O3S2
Molecular Weight436.92 g/mol
Exact Mass436.01
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SCc1cscn1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C19H14ClFN2O3S2/c20-12-5-6-15(21)16(7-12)23-18(24)8-26-19(25)14-3-1-2-4-17(14)28-10-13-9-27-11-22-13/h1-7,9,11H,8,10H2,(H,23,24)
InChIKeyGEGVMLMOIHQBEQ-UHFFFAOYSA-N
XLogP5.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30686042
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33235826
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522675
N'-[2-(4-chlorophenyl)acetyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzohydrazide
CID 55555197
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658226
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 55522233) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is O=C(COC(=O)c1ccccc1SCc1cscn1)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is GEGVMLMOIHQBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S2/c20-12-5-6-15(21)16(7-12)23-18(24)8-26-19(25)14-3-1-2-4-17(14)28-10-13-9-27-11-22-13/h1-7,9,11H,8,10H2,(H,23,24).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 436.92 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55522233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).