2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

C19H14F2N2O3S — CID 19431617

IUPAC2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3cc(F)ccc3s2)C1=O
InChIInChI=1S/C19H14F2N2O3S/c20-12-1-3-15-10(6-12)5-11(7-18(24)25)19(26)23(15)9-17-22-14-8-13(21)2-4-16(14)27-17/h1-4,6,8,11H,5,7,9H2,(H,24,25)
InChIKeyBLQCTSRQPLTPGR-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.75
Rot. Bonds4

About 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431617) has the molecular formula C19H14F2N2O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431617
Molecular FormulaC19H14F2N2O3S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3cc(F)ccc3s2)C1=O
InChIInChI=1S/C19H14F2N2O3S/c20-12-1-3-15-10(6-12)5-11(7-18(24)25)19(26)23(15)9-17-22-14-8-13(21)2-4-16(14)27-17/h1-4,6,8,11H,5,7,9H2,(H,24,25)
InChIKeyBLQCTSRQPLTPGR-UHFFFAOYSA-N
XLogP3.75
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid with MolForge

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Related Compounds

Spr 210
CID 9954101
3-((5-Fluoro-2-benzothiazolyl)methyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid
CID 14810720
[3-(5,6-Difluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810743
(3-Benzothiazol-2-ylmethyl-5-fluoro-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
CID 14810764
(3R,4R)-3-(benzo[d]thiazol-2-yl)-2-(2-ethylbutyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591719
2-[(3R,5R,6S)-1-[(1S)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573063
2-[(3R,5R,6S)-1-[(1R)-1-(1,3-benzothiazol-2-yl)propyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573369
2-[1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid
CID 10025907
2-[6-fluoro-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4H-isoquinolin-4-yl]acetic acid
CID 44305225
1-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 8408927
2-[2-Oxo-1-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3,4-dihydroquinolin-3-yl]acetic acid
CID 9866032
2-[3-Oxo-4-[(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
CID 9980782

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431617) is 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3cc(F)ccc3s2)C1=O.
What is the InChIKey of 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is BLQCTSRQPLTPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S/c20-12-1-3-15-10(6-12)5-11(7-18(24)25)19(26)23(15)9-17-22-14-8-13(21)2-4-16(14)27-17/h1-4,6,8,11H,5,7,9H2,(H,24,25).
What are the key properties of 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 388.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).