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

C19H14F2N2O3S — CID 19431610

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

2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431610) has the molecular formula C19H14F2N2O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
• PubChem CID: 19431610
• Molecular Formula: C19H14F2N2O3S
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.07
• IUPAC Name: 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
• SMILES: O=C(O)CC1Cc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
• InChI: InChI=1S/C19H14F2N2O3S/c20-12-7-13(21)18-14(8-12)22-16(27-18)9-23-15-4-2-1-3-10(15)5-11(19(23)26)6-17(24)25/h1-4,7-8,11H,5-6,9H2,(H,24,25)
• InChIKey: ROIBIGRRUGFJFB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.40
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?

The IUPAC name of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431610) is 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O.

What is the InChIKey of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?

The InChIKey is ROIBIGRRUGFJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S/c20-12-7-13(21)18-14(8-12)22-16(27-18)9-23-15-4-2-1-3-10(15)5-11(19(23)26)6-17(24)25/h1-4,7-8,11H,5-6,9H2,(H,24,25).

What are the key properties of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?

2-[1-[(5,7-difluoro-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-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).