2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid

C19H12F4N2O3S — CID 19431624

IUPAC2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2c(F)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H12F4N2O3S/c20-10-2-1-3-13-9(10)4-8(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-3,6,8H,4-5,7H2,(H,26,27)
InChIKeyIHJPPRCUAYTNJT-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.03
Rot. Bonds4

About 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid

2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431624) has the molecular formula C19H12F4N2O3S and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431624
Molecular FormulaC19H12F4N2O3S
Molecular Weight424.38 g/mol
Exact Mass424.05
IUPAC Name2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2c(F)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H12F4N2O3S/c20-10-2-1-3-13-9(10)4-8(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-3,6,8H,4-5,7H2,(H,26,27)
InChIKeyIHJPPRCUAYTNJT-UHFFFAOYSA-N
XLogP4.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431624) is 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2c(F)cccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O.
What is the InChIKey of 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is IHJPPRCUAYTNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O3S/c20-10-2-1-3-13-9(10)4-8(5-15(26)27)19(28)25(13)7-14-24-17-16(23)11(21)6-12(22)18(17)29-14/h1-3,6,8H,4-5,7H2,(H,26,27).
What are the key properties of 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid?
2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 424.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).