[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C19H17FN2O3S — CID 3529226

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c20-14-7-5-13(6-8-14)11-21-17(23)12-25-19(24)10-9-18-22-15-3-1-2-4-16(15)26-18/h1-8H,9-12H2,(H,21,23)
InChIKeyRIEMYSPANPMUTI-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.23
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 3529226) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID3529226
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2s1)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c20-14-7-5-13(6-8-14)11-21-17(23)12-25-19(24)10-9-18-22-15-3-1-2-4-16(15)26-18/h1-8H,9-12H2,(H,21,23)
InChIKeyRIEMYSPANPMUTI-UHFFFAOYSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)benzyl]acetamide
CID 851565
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 2107270
1,3-Benzothiazol-2-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2379576
2-{2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy}acetic acid
CID 2811038
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430
4-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 2098266
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 2367587
[2-(2-Methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
CID 2496606
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide
CID 2668630
N-(3-(benzo[d]thiazol-2-yl)phenyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
CID 3505101
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3555120

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 3529226) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2s1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is RIEMYSPANPMUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c20-14-7-5-13(6-8-14)11-21-17(23)12-25-19(24)10-9-18-22-15-3-1-2-4-16(15)26-18/h1-8H,9-12H2,(H,21,23).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 372.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 3529226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).