ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate

C21H14F4N2O3S — CID 19431618

IUPACethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate
SMILESCCOC(=O)Cc1cc2ccc(F)cc2n(Cc2nc3c(F)c(F)cc(F)c3s2)c1=O
InChIInChI=1S/C21H14F4N2O3S/c1-2-30-17(28)6-11-5-10-3-4-12(22)7-15(10)27(21(11)29)9-16-26-19-18(25)13(23)8-14(24)20(19)31-16/h3-5,7-8H,2,6,9H2,1H3
InChIKeyXUTHUADPGNETCY-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.32
Rot. Bonds5

About ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate

ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate (PubChem CID 19431618) has the molecular formula C21H14F4N2O3S and a molecular weight of 450.41 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate
PubChem CID19431618
Molecular FormulaC21H14F4N2O3S
Molecular Weight450.41 g/mol
Exact Mass450.07
IUPAC Nameethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate
SMILESCCOC(=O)Cc1cc2ccc(F)cc2n(Cc2nc3c(F)c(F)cc(F)c3s2)c1=O
InChIInChI=1S/C21H14F4N2O3S/c1-2-30-17(28)6-11-5-10-3-4-12(22)7-15(10)27(21(11)29)9-16-26-19-18(25)13(23)8-14(24)20(19)31-16/h3-5,7-8H,2,6,9H2,1H3
InChIKeyXUTHUADPGNETCY-UHFFFAOYSA-N
XLogP4.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate (CID 19431618) is ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate is CCOC(=O)Cc1cc2ccc(F)cc2n(Cc2nc3c(F)c(F)cc(F)c3s2)c1=O.
What is the InChIKey of ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate?
The InChIKey is XUTHUADPGNETCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O3S/c1-2-30-17(28)6-11-5-10-3-4-12(22)7-15(10)27(21(11)29)9-16-26-19-18(25)13(23)8-14(24)20(19)31-16/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate?
ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate has a molecular weight of 450.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]quinolin-3-yl]acetate is sourced from PubChem (CID 19431618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).