2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

C19H13F3N2O3S — CID 19431614

IUPAC2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H13F3N2O3S/c20-11-1-2-15-9(4-11)3-10(5-17(25)26)19(27)24(15)8-16-23-14-7-12(21)6-13(22)18(14)28-16/h1-2,4,6-7,10H,3,5,8H2,(H,25,26)
InChIKeyHITYVUNIZBNGQW-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.89
Rot. Bonds4

About 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid

2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (PubChem CID 19431614) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
PubChem CID19431614
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H13F3N2O3S/c20-11-1-2-15-9(4-11)3-10(5-17(25)26)19(27)24(15)8-16-23-14-7-12(21)6-13(22)18(14)28-16/h1-2,4,6-7,10H,3,5,8H2,(H,25,26)
InChIKeyHITYVUNIZBNGQW-UHFFFAOYSA-N
XLogP3.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid (CID 19431614) is 2-[1-[(5,7-difluoro-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-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is O=C(O)CC1Cc2cc(F)ccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O.
What is the InChIKey of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
The InChIKey is HITYVUNIZBNGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c20-11-1-2-15-9(4-11)3-10(5-17(25)26)19(27)24(15)8-16-23-14-7-12(21)6-13(22)18(14)28-16/h1-2,4,6-7,10H,3,5,8H2,(H,25,26).
What are the key properties of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid?
2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid has a molecular weight of 406.39 g/mol, XLogP of 3.89, 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]-6-fluoro-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid is sourced from PubChem (CID 19431614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).