ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate

C21H19FN2O3S — CID 54366417

IUPACethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate
SMILESCCOC(=O)CC1Cc2ccccc2N(Cc2nc3cc(F)ccc3s2)C1=O
InChIInChI=1S/C21H19FN2O3S/c1-2-27-20(25)10-14-9-13-5-3-4-6-17(13)24(21(14)26)12-19-23-16-11-15(22)7-8-18(16)28-19/h3-8,11,14H,2,9-10,12H2,1H3
InChIKeyUQCJWUCINJSKDN-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate

ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate (PubChem CID 54366417) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate
PubChem CID54366417
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate
SMILESCCOC(=O)CC1Cc2ccccc2N(Cc2nc3cc(F)ccc3s2)C1=O
InChIInChI=1S/C21H19FN2O3S/c1-2-27-20(25)10-14-9-13-5-3-4-6-17(13)24(21(14)26)12-19-23-16-11-15(22)7-8-18(16)28-19/h3-8,11,14H,2,9-10,12H2,1H3
InChIKeyUQCJWUCINJSKDN-UHFFFAOYSA-N
XLogP4.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate (CID 54366417) is ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate is CCOC(=O)CC1Cc2ccccc2N(Cc2nc3cc(F)ccc3s2)C1=O.
What is the InChIKey of ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate?
The InChIKey is UQCJWUCINJSKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-2-27-20(25)10-14-9-13-5-3-4-6-17(13)24(21(14)26)12-19-23-16-11-15(22)7-8-18(16)28-19/h3-8,11,14H,2,9-10,12H2,1H3.
What are the key properties of ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate?
ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate has a molecular weight of 398.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate is sourced from PubChem (CID 54366417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).