(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride

C21H25ClN3O2S2- — CID 53352734

IUPAC(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(OC)cc2s1.[Cl-]
InChIInChI=1S/C21H25N3O2S2.ClH/c1-4-23(5-2)12-13-24(20(25)11-9-17-7-6-14-27-17)21-22-18-10-8-16(26-3)15-19(18)28-21;/h6-11,14-15H,4-5,12-13H2,1-3H3;1H/p-1/b11-9+;
InChIKeyWSRXYOBXHOCBFU-LBEJWNQZSA-M
MW451.04 g/mol
LogP1.76
Rot. Bonds9

About (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride

(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride (PubChem CID 53352734) has the molecular formula C21H25ClN3O2S2- and a molecular weight of 451.04 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
PubChem CID53352734
Molecular FormulaC21H25ClN3O2S2-
Molecular Weight451.04 g/mol
Exact Mass450.11
IUPAC Name(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(OC)cc2s1.[Cl-]
InChIInChI=1S/C21H25N3O2S2.ClH/c1-4-23(5-2)12-13-24(20(25)11-9-17-7-6-14-27-17)21-22-18-10-8-16(26-3)15-19(18)28-21;/h6-11,14-15H,4-5,12-13H2,1-3H3;1H/p-1/b11-9+;
InChIKeyWSRXYOBXHOCBFU-LBEJWNQZSA-M
XLogP1.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.04
LogP ≤ 51.76
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

(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41345262
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962443
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757555
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41076375
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511235
(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 24761833
(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7511489
(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
N-[2-(diethylamino)ethyl]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41344895
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 43961325
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991283

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride?
The IUPAC name of (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride (CID 53352734) is (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride.
What is the SMILES notation for (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride?
The canonical SMILES for (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride is CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(OC)cc2s1.[Cl-].
What is the InChIKey of (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride?
The InChIKey is WSRXYOBXHOCBFU-LBEJWNQZSA-M. The full InChI is InChI=1S/C21H25N3O2S2.ClH/c1-4-23(5-2)12-13-24(20(25)11-9-17-7-6-14-27-17)21-22-18-10-8-16(26-3)15-19(18)28-21;/h6-11,14-15H,4-5,12-13H2,1-3H3;1H/p-1/b11-9+;.
What are the key properties of (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride?
(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride has a molecular weight of 451.04 g/mol, XLogP of 1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride is sourced from PubChem (CID 53352734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).