[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate

C19H17FN2O3S — CID 18289541

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
SMILESCc1ccc2nc(NC(=O)COC(=O)CCc3ccc(F)cc3)sc2c1
InChIInChI=1S/C19H17FN2O3S/c1-12-2-8-15-16(10-12)26-19(21-15)22-17(23)11-25-18(24)9-5-13-3-6-14(20)7-4-13/h2-4,6-8,10H,5,9,11H2,1H3,(H,21,22,23)
InChIKeyBRONQPLMAQMUIB-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.86
Rot. Bonds6

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate (PubChem CID 18289541) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
PubChem CID18289541
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
SMILESCc1ccc2nc(NC(=O)COC(=O)CCc3ccc(F)cc3)sc2c1
InChIInChI=1S/C19H17FN2O3S/c1-12-2-8-15-16(10-12)26-19(21-15)22-17(23)11-25-18(24)9-5-13-3-6-14(20)7-4-13/h2-4,6-8,10H,5,9,11H2,1H3,(H,21,22,23)
InChIKeyBRONQPLMAQMUIB-UHFFFAOYSA-N
XLogP3.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate (CID 18289541) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate is Cc1ccc2nc(NC(=O)COC(=O)CCc3ccc(F)cc3)sc2c1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The InChIKey is BRONQPLMAQMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-12-2-8-15-16(10-12)26-19(21-15)22-17(23)11-25-18(24)9-5-13-3-6-14(20)7-4-13/h2-4,6-8,10H,5,9,11H2,1H3,(H,21,22,23).
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate has a molecular weight of 372.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 18289541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).