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

C21H19FN2O3S — CID 55477171

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCN(C(=O)COC(=O)C1CC1c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H19FN2O3S/c1-2-24(21-23-17-5-3-4-6-18(17)28-21)19(25)12-27-20(26)16-11-15(16)13-7-9-14(22)10-8-13/h3-10,15-16H,2,11-12H2,1H3
InChIKeyFZMATPGVQAYHNW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.14
Rot. Bonds6

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

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 55477171) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID55477171
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCN(C(=O)COC(=O)C1CC1c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H19FN2O3S/c1-2-24(21-23-17-5-3-4-6-18(17)28-21)19(25)12-27-20(26)16-11-15(16)13-7-9-14(22)10-8-13/h3-10,15-16H,2,11-12H2,1H3
InChIKeyFZMATPGVQAYHNW-UHFFFAOYSA-N
XLogP4.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
[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] 2-(4-methoxyphenoxy)acetate
CID 28569671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 28605400
[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-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46566048
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 8670579
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
CID 24657765
[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-methoxybenzoyl)amino]acetate
CID 30566373
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 55477171) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate is CCN(C(=O)COC(=O)C1CC1c1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is FZMATPGVQAYHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-2-24(21-23-17-5-3-4-6-18(17)28-21)19(25)12-27-20(26)16-11-15(16)13-7-9-14(22)10-8-13/h3-10,15-16H,2,11-12H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 55477171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).