ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate

C20H15F2N3O3S — CID 14519544

IUPACethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12
InChIInChI=1S/C20H15F2N3O3S/c1-2-28-18(26)9-15-12-5-3-4-6-13(12)20(27)25(24-15)10-17-23-16-8-11(21)7-14(22)19(16)29-17/h3-8H,2,9-10H2,1H3
InChIKeyODEYTDDUHQKRHQ-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate

ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate (PubChem CID 14519544) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
PubChem CID14519544
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC Nameethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12
InChIInChI=1S/C20H15F2N3O3S/c1-2-28-18(26)9-15-12-5-3-4-6-13(12)20(27)25(24-15)10-17-23-16-8-11(21)7-14(22)19(16)29-17/h3-8H,2,9-10H2,1H3
InChIKeyODEYTDDUHQKRHQ-UHFFFAOYSA-N
XLogP3.44
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate (CID 14519544) is ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
The InChIKey is ODEYTDDUHQKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c1-2-28-18(26)9-15-12-5-3-4-6-13(12)20(27)25(24-15)10-17-23-16-8-11(21)7-14(22)19(16)29-17/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate has a molecular weight of 415.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 14519544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).