2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium

C20H23ClN3OS2+ — CID 7511400

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H22ClN3OS2/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/p+1/b10-8+
InChIKeyGROQKLBZGVOENP-CSKARUKUSA-O
MW421.01 g/mol
LogP3.98
Rot. Bonds8

About 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium

2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium (PubChem CID 7511400) has the molecular formula C20H23ClN3OS2+ and a molecular weight of 421.01 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
PubChem CID7511400
Molecular FormulaC20H23ClN3OS2+
Molecular Weight421.01 g/mol
Exact Mass420.10
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H22ClN3OS2/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/p+1/b10-8+
InChIKeyGROQKLBZGVOENP-CSKARUKUSA-O
XLogP3.98
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7511662
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 41110374
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 41345262
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589863
(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-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7208043
(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)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 74757659
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-thiophen-2-ylprop-2-enamide
CID 74768865
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 73452275

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium (CID 7511400) is 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium?
The InChIKey is GROQKLBZGVOENP-CSKARUKUSA-O. The full InChI is InChI=1S/C20H22ClN3OS2/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/p+1/b10-8+.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium?
2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium has a molecular weight of 421.01 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 7511400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).