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

C20H23ClFN3OS2 — CID 24761861

IUPAC(E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H22FN3OS2.ClH/c1-3-23(4-2)11-12-24(19(25)10-8-16-6-5-13-26-16)20-22-17-9-7-15(21)14-18(17)27-20;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b10-8+;
InChIKeyDWFKUOGUZCDOKQ-VRTOBVRTSA-N
MW440.01 g/mol
LogP5.31
Rot. Bonds8

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

(E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 24761861) has the molecular formula C20H23ClFN3OS2 and a molecular weight of 440.01 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
PubChem CID24761861
Molecular FormulaC20H23ClFN3OS2
Molecular Weight440.01 g/mol
Exact Mass439.10
IUPAC Name(E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H22FN3OS2.ClH/c1-3-23(4-2)11-12-24(19(25)10-8-16-6-5-13-26-16)20-22-17-9-7-15(21)14-18(17)27-20;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b10-8+;
InChIKeyDWFKUOGUZCDOKQ-VRTOBVRTSA-N
XLogP5.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 55.31
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

N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 953485
N-(1,3-benzothiazol-2-yl)-2-thiophenecarboxamide
CID 843289
1-[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 7539142
(E)-N-(2-(dimethylamino)ethyl)-N-(6-ethylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761833
(E)-N-(2-(diethylamino)ethyl)-N-(6-methylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761872
(E)-N-(2-(dimethylamino)ethyl)-N-(4,5-dimethylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761883
N-(benzo[d]thiazol-2-yl)-2-((3-ethyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3238257
1-(4-(Benzo[d]thiazol-2-yl)piperazin-1-yl)-2,2-dimethylpropan-1-one
CID 7136377
3-[4-[1-(2-Benzothiazolyl)-4-piperazinyl]butyl]-4-thiazolidinone
CID 10762097
(2Z,5Z)-3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
CID 135927309
2-(Benzothiazol-2-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 974241
N-1,3-benzothiazol-2-yl-2-[5-(2-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 1364066

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 24761861) is (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is DWFKUOGUZCDOKQ-VRTOBVRTSA-N. The full InChI is InChI=1S/C20H22FN3OS2.ClH/c1-3-23(4-2)11-12-24(19(25)10-8-16-6-5-13-26-16)20-22-17-9-7-15(21)14-18(17)27-20;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b10-8+;.
What are the key properties of (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
(E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 440.01 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 24761861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).