[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C18H15FN2O3S — CID 18074324

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3S/c19-14-4-1-12(2-5-14)7-8-20-17(22)10-24-18(23)13-3-6-15-16(9-13)25-11-21-15/h1-6,9,11H,7-8,10H2,(H,20,22)
InChIKeyQSJZOFMGAPWWAX-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.95
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 18074324) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID18074324
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3S/c19-14-4-1-12(2-5-14)7-8-20-17(22)10-24-18(23)13-3-6-15-16(9-13)25-11-21-15/h1-6,9,11H,7-8,10H2,(H,20,22)
InChIKeyQSJZOFMGAPWWAX-UHFFFAOYSA-N
XLogP2.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4779917
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2357999
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2364423
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190331
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 18074324) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is QSJZOFMGAPWWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c19-14-4-1-12(2-5-14)7-8-20-17(22)10-24-18(23)13-3-6-15-16(9-13)25-11-21-15/h1-6,9,11H,7-8,10H2,(H,20,22).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 18074324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).