ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C22H20N4O3S — CID 43941358

IUPACethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(CC)ccc21
InChIInChI=1S/C22H20N4O3S/c1-3-14-9-10-18-19(11-14)30-22(26(18)13-20(27)29-4-2)25-21(28)17-12-23-15-7-5-6-8-16(15)24-17/h5-12H,3-4,13H2,1-2H3/b25-22-
InChIKeyVWJUMTPTXCSUGB-LVWGJNHUSA-N
MW420.49 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941358) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43941358
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Nameethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(CC)ccc21
InChIInChI=1S/C22H20N4O3S/c1-3-14-9-10-18-19(11-14)30-22(26(18)13-20(27)29-4-2)25-21(28)17-12-23-15-7-5-6-8-16(15)24-17/h5-12H,3-4,13H2,1-2H3/b25-22-
InChIKeyVWJUMTPTXCSUGB-LVWGJNHUSA-N
XLogP3.51
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16952449
ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40508480
ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941356
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938262
ethyl 2-[6-ethyl-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41180026
methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43938424
ethyl 2-[(2Z)-2-(benzenesulfonylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16937097
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996802
ethyl 2-[6-chloro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941170
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
ethyl 2-[6-ethyl-2-[2-(4-fluorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940711
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide
CID 43980464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 43941358) is ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc(CC)ccc21.
What is the InChIKey of ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VWJUMTPTXCSUGB-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-14-9-10-18-19(11-14)30-22(26(18)13-20(27)29-4-2)25-21(28)17-12-23-15-7-5-6-8-16(15)24-17/h5-12H,3-4,13H2,1-2H3/b25-22-.
What are the key properties of ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 420.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).