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

C17H14N2O3S2 — CID 8527372

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)NCc1cccs1
InChIInChI=1S/C17H14N2O3S2/c20-15(18-10-12-4-3-9-23-12)11-22-17(21)8-7-16-19-13-5-1-2-6-14(13)24-16/h1-9H,10-11H2,(H,18,20)/b8-7+
InChIKeyIQTJSUALPQHZHK-BQYQJAHWSA-N
MW358.44 g/mol
LogP3.23
Rot. Bonds6

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8527372) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8527372
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)NCc1cccs1
InChIInChI=1S/C17H14N2O3S2/c20-15(18-10-12-4-3-9-23-12)11-22-17(21)8-7-16-19-13-5-1-2-6-14(13)24-16/h1-9H,10-11H2,(H,18,20)/b8-7+
InChIKeyIQTJSUALPQHZHK-BQYQJAHWSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907629
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848194
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107873
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848229
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8527372) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1nc2ccccc2s1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is IQTJSUALPQHZHK-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c20-15(18-10-12-4-3-9-23-12)11-22-17(21)8-7-16-19-13-5-1-2-6-14(13)24-16/h1-9H,10-11H2,(H,18,20)/b8-7+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 358.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8527372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).