2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid

C16H13F2N3O3S — CID 15669787

IUPAC2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c1C
InChIInChI=1S/C16H13F2N3O3S/c1-7-8(2)16(24)21(20-11(7)5-14(22)23)6-13-19-12-4-9(17)3-10(18)15(12)25-13/h3-4H,5-6H2,1-2H3,(H,22,23)
InChIKeyLKZLBRMKMWLEMI-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.42
Rot. Bonds4

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

2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid (PubChem CID 15669787) has the molecular formula C16H13F2N3O3S and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid
PubChem CID15669787
Molecular FormulaC16H13F2N3O3S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c1C
InChIInChI=1S/C16H13F2N3O3S/c1-7-8(2)16(24)21(20-11(7)5-14(22)23)6-13-19-12-4-9(17)3-10(18)15(12)25-13/h3-4H,5-6H2,1-2H3,(H,22,23)
InChIKeyLKZLBRMKMWLEMI-UHFFFAOYSA-N
XLogP2.42
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.42
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]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid (CID 15669787) is 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid is Cc1c(CC(=O)O)nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c1C.
What is the InChIKey of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
The InChIKey is LKZLBRMKMWLEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3S/c1-7-8(2)16(24)21(20-11(7)5-14(22)23)6-13-19-12-4-9(17)3-10(18)15(12)25-13/h3-4H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
2-[1-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid has a molecular weight of 365.36 g/mol, XLogP of 2.42, 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]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid is sourced from PubChem (CID 15669787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).