2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

C19H14BrFN2O3S — CID 19431626

IUPAC2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3c(Br)cccc3s2)C1=O
InChIInChI=1S/C19H14BrFN2O3S/c20-13-2-1-3-15-18(13)22-16(27-15)9-23-14-5-4-12(21)7-10(14)6-11(19(23)26)8-17(24)25/h1-5,7,11H,6,8-9H2,(H,24,25)
InChIKeyJGAYMYCAJYJYCV-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.38
Rot. Bonds4

About 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431626) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431626
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3c(Br)cccc3s2)C1=O
InChIInChI=1S/C19H14BrFN2O3S/c20-13-2-1-3-15-18(13)22-16(27-15)9-23-14-5-4-12(21)7-10(14)6-11(19(23)26)8-17(24)25/h1-5,7,11H,6,8-9H2,(H,24,25)
InChIKeyJGAYMYCAJYJYCV-UHFFFAOYSA-N
XLogP4.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431626) is 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3c(Br)cccc3s2)C1=O.
What is the InChIKey of 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is JGAYMYCAJYJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c20-13-2-1-3-15-18(13)22-16(27-15)9-23-14-5-4-12(21)7-10(14)6-11(19(23)26)8-17(24)25/h1-5,7,11H,6,8-9H2,(H,24,25).
What are the key properties of 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 449.30 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).