ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C18H20N4O3S — CID 43941356

IUPACethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(CC)ccc21
InChIInChI=1S/C18H20N4O3S/c1-4-12-6-7-13-14(10-12)26-18(22(13)11-15(23)25-5-2)20-17(24)16-19-8-9-21(16)3/h6-10H,4-5,11H2,1-3H3/b20-18-
InChIKeyFJEJERPVNLUIPS-ZZEZOPTASA-N
MW372.45 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941356) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43941356
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Nameethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(CC)ccc21
InChIInChI=1S/C18H20N4O3S/c1-4-12-6-7-13-14(10-12)26-18(22(13)11-15(23)25-5-2)20-17(24)16-19-8-9-21(16)3/h6-10H,4-5,11H2,1-3H3/b20-18-
InChIKeyFJEJERPVNLUIPS-ZZEZOPTASA-N
XLogP2.30
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-ethyl-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41180026
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
methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938152
ethyl 2-[6-ethyl-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941358
methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 43941086
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
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996802
ethyl 2-[(2Z)-2-(benzenesulfonylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16937097
ethyl 2-[6-ethyl-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941356) is ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2nccn2C)sc2cc(CC)ccc21.
What is the InChIKey of ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FJEJERPVNLUIPS-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-4-12-6-7-13-14(10-12)26-18(22(13)11-15(23)25-5-2)20-17(24)16-19-8-9-21(16)3/h6-10H,4-5,11H2,1-3H3/b20-18-.
What are the key properties of ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethyl-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 372.45 g/mol, XLogP of 2.30, 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-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).