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

C20H16F2N2O3S — CID 19431623

IUPAC2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCc1cccc2c1CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)ccc2s1
InChIInChI=1S/C20H16F2N2O3S/c1-10-3-2-4-14-12(10)7-11(8-17(25)26)20(27)24(14)9-16-23-19-15(28-16)6-5-13(21)18(19)22/h2-6,11H,7-9H2,1H3,(H,25,26)
InChIKeyMGJLKHISTBDPIA-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.06
Rot. Bonds4

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

2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431623) has the molecular formula C20H16F2N2O3S and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431623
Molecular FormulaC20H16F2N2O3S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESCc1cccc2c1CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)ccc2s1
InChIInChI=1S/C20H16F2N2O3S/c1-10-3-2-4-14-12(10)7-11(8-17(25)26)20(27)24(14)9-16-23-19-15(28-16)6-5-13(21)18(19)22/h2-6,11H,7-9H2,1H3,(H,25,26)
InChIKeyMGJLKHISTBDPIA-UHFFFAOYSA-N
XLogP4.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431623) is 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is Cc1cccc2c1CC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)ccc2s1.
What is the InChIKey of 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is MGJLKHISTBDPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S/c1-10-3-2-4-14-12(10)7-11(8-17(25)26)20(27)24(14)9-16-23-19-15(28-16)6-5-13(21)18(19)22/h2-6,11H,7-9H2,1H3,(H,25,26).
What are the key properties of 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 402.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).