ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate

C20H25N3O5S — CID 43940483

IUPACethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H25N3O5S/c1-2-28-19(25)13-22-16-10-9-15(23(26)27)12-17(16)29-20(22)21-18(24)11-8-14-6-4-3-5-7-14/h9-10,12,14H,2-8,11,13H2,1H3/b21-20-
InChIKeyIOBZJLLYCOAURG-MRCUWXFGSA-N
MW419.50 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940483) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID43940483
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H25N3O5S/c1-2-28-19(25)13-22-16-10-9-15(23(26)27)12-17(16)29-20(22)21-18(24)11-8-14-6-4-3-5-7-14/h9-10,12,14H,2-8,11,13H2,1H3/b21-20-
InChIKeyIOBZJLLYCOAURG-MRCUWXFGSA-N
XLogP3.96
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43940579
3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945142
ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4298949
3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945141
ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940503
ethyl 2-[6-(3-cyclohexylpropanoylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940771
ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941219
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
ethyl 2-[2-(2-cyclohexylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43940528
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 43940483) is ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCC2CCCCC2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IOBZJLLYCOAURG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-2-28-19(25)13-22-16-10-9-15(23(26)27)12-17(16)29-20(22)21-18(24)11-8-14-6-4-3-5-7-14/h9-10,12,14H,2-8,11,13H2,1H3/b21-20-.
What are the key properties of ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 419.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).