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

C19H14F2N2O4S — CID 15292328

IUPAC2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)N(Cc1nc3c(F)c(F)ccc3s1)C(=O)C(CC(=O)O)O2
InChIInChI=1S/C19H14F2N2O4S/c1-9-2-4-12-11(6-9)23(19(26)13(27-12)7-16(24)25)8-15-22-18-14(28-15)5-3-10(20)17(18)21/h2-6,13H,7-8H2,1H3,(H,24,25)
InChIKeyASQMZOLFNLZFKZ-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.65
Rot. Bonds4

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

2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 15292328) has the molecular formula C19H14F2N2O4S and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID15292328
Molecular FormulaC19H14F2N2O4S
Molecular Weight404.39 g/mol
Exact Mass404.06
IUPAC Name2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)N(Cc1nc3c(F)c(F)ccc3s1)C(=O)C(CC(=O)O)O2
InChIInChI=1S/C19H14F2N2O4S/c1-9-2-4-12-11(6-9)23(19(26)13(27-12)7-16(24)25)8-15-22-18-14(28-15)5-3-10(20)17(18)21/h2-6,13H,7-8H2,1H3,(H,24,25)
InChIKeyASQMZOLFNLZFKZ-UHFFFAOYSA-N
XLogP3.65
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 15292328) is 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid is Cc1ccc2c(c1)N(Cc1nc3c(F)c(F)ccc3s1)C(=O)C(CC(=O)O)O2.
What is the InChIKey of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is ASQMZOLFNLZFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O4S/c1-9-2-4-12-11(6-9)23(19(26)13(27-12)7-16(24)25)8-15-22-18-14(28-15)5-3-10(20)17(18)21/h2-6,13H,7-8H2,1H3,(H,24,25).
What are the key properties of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 404.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 15292328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).