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

C21H19N3O4S — CID 14810695

IUPACethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(Cc2nc3cc(OC)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C21H19N3O4S/c1-3-28-20(25)11-16-14-6-4-5-7-15(14)21(26)24(23-16)12-19-22-17-10-13(27-2)8-9-18(17)29-19/h4-10H,3,11-12H2,1-2H3
InChIKeyNSSNKRXJPYZDDD-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.17
Rot. Bonds6

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

ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate (PubChem CID 14810695) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
PubChem CID14810695
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(Cc2nc3cc(OC)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C21H19N3O4S/c1-3-28-20(25)11-16-14-6-4-5-7-15(14)21(26)24(23-16)12-19-22-17-10-13(27-2)8-9-18(17)29-19/h4-10H,3,11-12H2,1-2H3
InChIKeyNSSNKRXJPYZDDD-UHFFFAOYSA-N
XLogP3.17
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810760
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
CID 158668690
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate
CID 162517242
ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate
CID 69338286
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate (CID 14810695) is ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(Cc2nc3cc(OC)ccc3s2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
The InChIKey is NSSNKRXJPYZDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-28-20(25)11-16-14-6-4-5-7-15(14)21(26)24(23-16)12-19-22-17-10-13(27-2)8-9-18(17)29-19/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate has a molecular weight of 409.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 14810695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).