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

C20H22BrN3OS2 — CID 41345262

IUPAC(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C20H22BrN3OS2/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/b10-8+
InChIKeyHBUXDBZMRRQNSI-CSKARUKUSA-N
MW464.45 g/mol
LogP5.51
Rot. Bonds8

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

(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 41345262) has the molecular formula C20H22BrN3OS2 and a molecular weight of 464.45 g/mol. Its IUPAC name is (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID41345262
Molecular FormulaC20H22BrN3OS2
Molecular Weight464.45 g/mol
Exact Mass463.04
IUPAC Name(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C20H22BrN3OS2/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/b10-8+
InChIKeyHBUXDBZMRRQNSI-CSKARUKUSA-N
XLogP5.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.51
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-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
CID 53352734
(E)-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 24761833
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
2-[(6-chloro-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl-diethylazanium
CID 7511400
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43961299
(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
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589901
(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]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769059
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 73452275
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 41345262) is (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide is CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is HBUXDBZMRRQNSI-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22BrN3OS2/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/b10-8+.
What are the key properties of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 464.45 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 41345262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).