[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C18H15BrN2O4S — CID 46817414

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2s1
InChIInChI=1S/C18H15BrN2O4S/c1-2-21(18-20-13-5-3-4-6-14(13)26-18)16(22)11-24-17(23)10-8-12-7-9-15(19)25-12/h3-10H,2,11H2,1H3/b10-8+
InChIKeyWUCZWPTXRMUNEV-CSKARUKUSA-N
MW435.30 g/mol
LogP4.26
Rot. Bonds6

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 46817414) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID46817414
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2s1
InChIInChI=1S/C18H15BrN2O4S/c1-2-21(18-20-13-5-3-4-6-14(13)26-18)16(22)11-24-17(23)10-8-12-7-9-15(19)25-12/h3-10H,2,11H2,1H3/b10-8+
InChIKeyWUCZWPTXRMUNEV-CSKARUKUSA-N
XLogP4.26
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-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

(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 2123810
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3377869
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 28605400
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46821644
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 30566373
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide
CID 26552247
N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019108

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 46817414) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CCN(C(=O)COC(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is WUCZWPTXRMUNEV-CSKARUKUSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-2-21(18-20-13-5-3-4-6-14(13)26-18)16(22)11-24-17(23)10-8-12-7-9-15(19)25-12/h3-10H,2,11H2,1H3/b10-8+.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 435.30 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 46817414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).