[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C16H14N2O4S — CID 7905084

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C16H14N2O4S/c19-14-6-3-9-18(14)15(20)10-22-16(21)8-7-13-17-11-4-1-2-5-12(11)23-13/h1-2,4-5,7-8H,3,6,9-10H2/b8-7+
InChIKeyRPASUQWGMVGTAW-BQYQJAHWSA-N
MW330.36 g/mol
LogP2.00
Rot. Bonds4

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 7905084) has the molecular formula C16H14N2O4S and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID7905084
Molecular FormulaC16H14N2O4S
Molecular Weight330.36 g/mol
Exact Mass330.07
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C16H14N2O4S/c19-14-6-3-9-18(14)15(20)10-22-16(21)8-7-13-17-11-4-1-2-5-12(11)23-13/h1-2,4-5,7-8H,3,6,9-10H2/b8-7+
InChIKeyRPASUQWGMVGTAW-BQYQJAHWSA-N
XLogP2.00
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527361
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953152
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623150
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905033
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7904987

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 7905084) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2s1)OCC(=O)N1CCCC1=O.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is RPASUQWGMVGTAW-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-14-6-3-9-18(14)15(20)10-22-16(21)8-7-13-17-11-4-1-2-5-12(11)23-13/h1-2,4-5,7-8H,3,6,9-10H2/b8-7+.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 330.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 7905084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).