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

C19H13ClF2N2O3S — CID 19431627

IUPAC2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2c(Cl)cccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H13ClF2N2O3S/c20-12-2-1-3-15-11(12)4-9(5-17(25)26)19(27)24(15)8-16-23-14-7-10(21)6-13(22)18(14)28-16/h1-3,6-7,9H,4-5,8H2,(H,25,26)
InChIKeyFSQFJYOCNXABSH-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.41
Rot. Bonds4

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

2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431627) has the molecular formula C19H13ClF2N2O3S and a molecular weight of 422.84 g/mol. Its IUPAC name is 2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431627
Molecular FormulaC19H13ClF2N2O3S
Molecular Weight422.84 g/mol
Exact Mass422.03
IUPAC Name2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2c(Cl)cccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H13ClF2N2O3S/c20-12-2-1-3-15-11(12)4-9(5-17(25)26)19(27)24(15)8-16-23-14-7-10(21)6-13(22)18(14)28-16/h1-3,6-7,9H,4-5,8H2,(H,25,26)
InChIKeyFSQFJYOCNXABSH-UHFFFAOYSA-N
XLogP4.41
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431627) is 2-[5-chloro-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-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2c(Cl)cccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O.
What is the InChIKey of 2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is FSQFJYOCNXABSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3S/c20-12-2-1-3-15-11(12)4-9(5-17(25)26)19(27)24(15)8-16-23-14-7-10(21)6-13(22)18(14)28-16/h1-3,6-7,9H,4-5,8H2,(H,25,26).
What are the key properties of 2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 422.84 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).