diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium

C20H23FN3OS2+ — CID 7511662

IUPACdiethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H22FN3OS2/c1-3-23(4-2)12-13-24(18(25)11-10-15-7-6-14-26-15)20-22-19-16(21)8-5-9-17(19)27-20/h5-11,14H,3-4,12-13H2,1-2H3/p+1/b11-10+
InChIKeyDDIYFZORKQUZFQ-ZHACJKMWSA-O
MW404.56 g/mol
LogP3.47
Rot. Bonds8

About diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium

diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium (PubChem CID 7511662) has the molecular formula C20H23FN3OS2+ and a molecular weight of 404.56 g/mol. Its IUPAC name is diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
PubChem CID7511662
Molecular FormulaC20H23FN3OS2+
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Namediethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H22FN3OS2/c1-3-23(4-2)12-13-24(18(25)11-10-15-7-6-14-26-15)20-22-19-16(21)8-5-9-17(19)27-20/h5-11,14H,3-4,12-13H2,1-2H3/p+1/b11-10+
InChIKeyDDIYFZORKQUZFQ-ZHACJKMWSA-O
XLogP3.47
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium with MolForge

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
CID 7511400
(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7511489
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
CID 53347284
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494435
2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511658
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494453
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
(E)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 44522243
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41345262
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962508

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium (CID 7511662) is diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium is CC[NH+](CC)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1.
What is the InChIKey of diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
The InChIKey is DDIYFZORKQUZFQ-ZHACJKMWSA-O. The full InChI is InChI=1S/C20H22FN3OS2/c1-3-23(4-2)12-13-24(18(25)11-10-15-7-6-14-26-15)20-22-19-16(21)8-5-9-17(19)27-20/h5-11,14H,3-4,12-13H2,1-2H3/p+1/b11-10+.
What are the key properties of diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium has a molecular weight of 404.56 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium is sourced from PubChem (CID 7511662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).