[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C20H19FN2O3S2 — CID 33327680

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCCN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H19FN2O3S2/c1-2-23(20-22-16-5-3-4-6-17(16)28-20)18(24)13-26-19(25)11-12-27-15-9-7-14(21)8-10-15/h3-10H,2,11-13H2,1H3
InChIKeyVAAYULJSRURJSS-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.51
Rot. Bonds8

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 33327680) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID33327680
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCCN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H19FN2O3S2/c1-2-23(20-22-16-5-3-4-6-17(16)28-20)18(24)13-26-19(25)11-12-27-15-9-7-14(21)8-10-15/h3-10H,2,11-13H2,1H3
InChIKeyVAAYULJSRURJSS-UHFFFAOYSA-N
XLogP4.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46821644
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55477171
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117654
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 9491703
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031624
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 28605400
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 33327680) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is CCN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is VAAYULJSRURJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-2-23(20-22-16-5-3-4-6-17(16)28-20)18(24)13-26-19(25)11-12-27-15-9-7-14(21)8-10-15/h3-10H,2,11-13H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 418.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 33327680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).