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

C18H18FN3OS2 — CID 7208043

IUPAC(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C18H18FN3OS2/c1-21(2)9-10-22(17(23)8-6-14-4-3-11-24-14)18-20-15-7-5-13(19)12-16(15)25-18/h3-8,11-12H,9-10H2,1-2H3/b8-6+
InChIKeyASLVZTFHSDBPEW-SOFGYWHQSA-N
MW375.49 g/mol
LogP4.10
Rot. Bonds6

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

(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 7208043) has the molecular formula C18H18FN3OS2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID7208043
Molecular FormulaC18H18FN3OS2
Molecular Weight375.49 g/mol
Exact Mass375.09
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C18H18FN3OS2/c1-21(2)9-10-22(17(23)8-6-14-4-3-11-24-14)18-20-15-7-5-13(19)12-16(15)25-18/h3-8,11-12H,9-10H2,1-2H3/b8-6+
InChIKeyASLVZTFHSDBPEW-SOFGYWHQSA-N
XLogP4.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.10
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-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 24761833
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
CID 53347284
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962490
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7507525
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494418
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41345262
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30508613
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 7208043) is (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ASLVZTFHSDBPEW-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H18FN3OS2/c1-21(2)9-10-22(17(23)8-6-14-4-3-11-24-14)18-20-15-7-5-13(19)12-16(15)25-18/h3-8,11-12H,9-10H2,1-2H3/b8-6+.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 375.49 g/mol, XLogP of 4.10, 6 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-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7208043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).