ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate

C21H23N3O5S2 — CID 59955834

IUPACethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate
SMILESCCNOS(=O)(=O)CCCN1/C(=C(/C#N)C(=O)OCC)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H23N3O5S2/c1-3-23-29-31(26,27)13-7-12-24-19-16-9-6-5-8-15(16)10-11-18(19)30-20(24)17(14-22)21(25)28-4-2/h5-6,8-11,23H,3-4,7,12-13H2,1-2H3/b20-17+
InChIKeyLGBNQUNWFVREBI-LVZFUZTISA-N
MW461.57 g/mol
LogP3.31
Rot. Bonds9

About ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate (PubChem CID 59955834) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate
PubChem CID59955834
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate
SMILESCCNOS(=O)(=O)CCCN1/C(=C(/C#N)C(=O)OCC)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H23N3O5S2/c1-3-23-29-31(26,27)13-7-12-24-19-16-9-6-5-8-15(16)10-11-18(19)30-20(24)17(14-22)21(25)28-4-2/h5-6,8-11,23H,3-4,7,12-13H2,1-2H3/b20-17+
InChIKeyLGBNQUNWFVREBI-LVZFUZTISA-N
XLogP3.31
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate (CID 59955834) is ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate is CCNOS(=O)(=O)CCCN1/C(=C(/C#N)C(=O)OCC)Sc2ccc3ccccc3c21.
What is the InChIKey of ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate?
The InChIKey is LGBNQUNWFVREBI-LVZFUZTISA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-3-23-29-31(26,27)13-7-12-24-19-16-9-6-5-8-15(16)10-11-18(19)30-20(24)17(14-22)21(25)28-4-2/h5-6,8-11,23H,3-4,7,12-13H2,1-2H3/b20-17+.
What are the key properties of ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate has a molecular weight of 461.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[1-[3-(ethylaminooxysulfonyl)propyl]benzo[e][1,3]benzothiazol-2-ylidene]acetate is sourced from PubChem (CID 59955834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).