ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate

C21H21N3O5S — CID 43940503

IUPACethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H21N3O5S/c1-2-29-20(26)14-23-17-12-11-16(24(27)28)13-18(17)30-21(23)22-19(25)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,2,6,9-10,14H2,1H3/b22-21-
InChIKeyNGEKHAJMNDYKEV-DQRAZIAOSA-N
MW427.48 g/mol
LogP3.62
Rot. Bonds8

About ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940503) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43940503
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H21N3O5S/c1-2-29-20(26)14-23-17-12-11-16(24(27)28)13-18(17)30-21(23)22-19(25)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,2,6,9-10,14H2,1H3/b22-21-
InChIKeyNGEKHAJMNDYKEV-DQRAZIAOSA-N
XLogP3.62
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.62
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-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
ethyl 2-[2-(3-cyclohexylpropanoylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43940483
ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4298949
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-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940453
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
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-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41149741
ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4093411
ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 5054994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 43940503) is ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCCc2ccccc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NGEKHAJMNDYKEV-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-2-29-20(26)14-23-17-12-11-16(24(27)28)13-18(17)30-21(23)22-19(25)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,2,6,9-10,14H2,1H3/b22-21-.
What are the key properties of ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 427.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).