2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid

C14H9F2N3O3S — CID 15669784

IUPAC2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid
SMILESO=C(O)Cc1ccc(=O)n(Cc2nc3cc(F)cc(F)c3s2)n1
InChIInChI=1S/C14H9F2N3O3S/c15-7-3-9(16)14-10(4-7)17-11(23-14)6-19-12(20)2-1-8(18-19)5-13(21)22/h1-4H,5-6H2,(H,21,22)
InChIKeyCNBIEAPALNYLEG-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.81
Rot. Bonds4

About 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid

2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid (PubChem CID 15669784) has the molecular formula C14H9F2N3O3S and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid
PubChem CID15669784
Molecular FormulaC14H9F2N3O3S
Molecular Weight337.31 g/mol
Exact Mass337.03
IUPAC Name2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid
SMILESO=C(O)Cc1ccc(=O)n(Cc2nc3cc(F)cc(F)c3s2)n1
InChIInChI=1S/C14H9F2N3O3S/c15-7-3-9(16)14-10(4-7)17-11(23-14)6-19-12(20)2-1-8(18-19)5-13(21)22/h1-4H,5-6H2,(H,21,22)
InChIKeyCNBIEAPALNYLEG-UHFFFAOYSA-N
XLogP1.81
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-oxopyridazin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid (CID 15669784) is 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid is O=C(O)Cc1ccc(=O)n(Cc2nc3cc(F)cc(F)c3s2)n1.
What is the InChIKey of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid?
The InChIKey is CNBIEAPALNYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O3S/c15-7-3-9(16)14-10(4-7)17-11(23-14)6-19-12(20)2-1-8(18-19)5-13(21)22/h1-4H,5-6H2,(H,21,22).
What are the key properties of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid?
2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid has a molecular weight of 337.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6-oxopyridazin-3-yl]acetic acid is sourced from PubChem (CID 15669784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).