ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

C22H21N3O5S — CID 74732294

IUPACethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(CC)ccc21
InChIInChI=1S/C22H21N3O5S/c1-3-15-7-11-18-19(13-15)31-22(24(18)14-21(27)30-4-2)23-20(26)12-8-16-5-9-17(10-6-16)25(28)29/h5-13H,3-4,14H2,1-2H3/b12-8?,23-22-
InChIKeyWNDJESCESPKXSQ-IVOIIMOXSA-N
MW439.49 g/mol
LogP3.88
Rot. Bonds7

About ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 74732294) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID74732294
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Nameethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(CC)ccc21
InChIInChI=1S/C22H21N3O5S/c1-3-15-7-11-18-19(13-15)31-22(24(18)14-21(27)30-4-2)23-20(26)12-8-16-5-9-17(10-6-16)25(28)29/h5-13H,3-4,14H2,1-2H3/b12-8?,23-22-
InChIKeyWNDJESCESPKXSQ-IVOIIMOXSA-N
XLogP3.88
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4130687
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40996799
ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007084
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
ethyl 2-[4,6-dichloro-2-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204147
ethyl 2-[4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752301
ethyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3351022
ethyl 2-[6-fluoro-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927804
ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927875
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 5081585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (CID 74732294) is ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(CC)ccc21.
What is the InChIKey of ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WNDJESCESPKXSQ-IVOIIMOXSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-3-15-7-11-18-19(13-15)31-22(24(18)14-21(27)30-4-2)23-20(26)12-8-16-5-9-17(10-6-16)25(28)29/h5-13H,3-4,14H2,1-2H3/b12-8?,23-22-.
What are the key properties of ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 439.49 g/mol, XLogP of 3.88, 7 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-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 74732294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).