(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

C20H24ClN3OS2 — CID 24761833

IUPAC(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl
InChIInChI=1S/C20H23N3OS2.ClH/c1-4-15-7-9-17-18(14-15)26-20(21-17)23(12-11-22(2)3)19(24)10-8-16-6-5-13-25-16;/h5-10,13-14H,4,11-12H2,1-3H3;1H/b10-8+;
InChIKeyFHFTVUKEMKUFIU-VRTOBVRTSA-N
MW422.02 g/mol
LogP4.95
Rot. Bonds7

About (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 24761833) has the molecular formula C20H24ClN3OS2 and a molecular weight of 422.02 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
PubChem CID24761833
Molecular FormulaC20H24ClN3OS2
Molecular Weight422.02 g/mol
Exact Mass421.10
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl
InChIInChI=1S/C20H23N3OS2.ClH/c1-4-15-7-9-17-18(14-15)26-20(21-17)23(12-11-22(2)3)19(24)10-8-16-6-5-13-25-16;/h5-10,13-14H,4,11-12H2,1-3H3;1H/b10-8+;
InChIKeyFHFTVUKEMKUFIU-VRTOBVRTSA-N
XLogP4.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589901
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41345262
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
(E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 7512519
(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
CID 53352734
2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
CID 7511400
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 73452275
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
CID 53347284
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 18563776
5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44923452
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 41110374

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 24761833) is (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is CCc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is FHFTVUKEMKUFIU-VRTOBVRTSA-N. The full InChI is InChI=1S/C20H23N3OS2.ClH/c1-4-15-7-9-17-18(14-15)26-20(21-17)23(12-11-22(2)3)19(24)10-8-16-6-5-13-25-16;/h5-10,13-14H,4,11-12H2,1-3H3;1H/b10-8+;.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 422.02 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 24761833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).