[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C18H20N2O5S2 — CID 6216119

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S2/c1-2-20(13-9-10-27(23,24)12-13)17(21)11-25-18(22)8-7-16-19-14-5-3-4-6-15(14)26-16/h3-8,13H,2,9-12H2,1H3/b8-7+
InChIKeyXDJHWSXYFQVNSG-BQYQJAHWSA-N
MW408.50 g/mol
LogP1.89
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 6216119) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID6216119
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S2/c1-2-20(13-9-10-27(23,24)12-13)17(21)11-25-18(22)8-7-16-19-14-5-3-4-6-15(14)26-16/h3-8,13H,2,9-12H2,1H3/b8-7+
InChIKeyXDJHWSXYFQVNSG-BQYQJAHWSA-N
XLogP1.89
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 6216119) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is CCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is XDJHWSXYFQVNSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-2-20(13-9-10-27(23,24)12-13)17(21)11-25-18(22)8-7-16-19-14-5-3-4-6-15(14)26-16/h3-8,13H,2,9-12H2,1H3/b8-7+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 6216119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).