dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium

C19H22N3OS2+ — CID 7207995

IUPACdimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)/C=C/c3cccs3)sc2c1
InChIInChI=1S/C19H21N3OS2/c1-14-6-8-16-17(13-14)25-19(20-16)22(11-10-21(2)3)18(23)9-7-15-5-4-12-24-15/h4-9,12-13H,10-11H2,1-3H3/p+1/b9-7+
InChIKeyBIOPPQFYVIWKKL-VQHVLOKHSA-O
MW372.54 g/mol
LogP2.86
Rot. Bonds6

About dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium

dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium (PubChem CID 7207995) has the molecular formula C19H22N3OS2+ and a molecular weight of 372.54 g/mol. Its IUPAC name is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
PubChem CID7207995
Molecular FormulaC19H22N3OS2+
Molecular Weight372.54 g/mol
Exact Mass372.12
IUPAC Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)/C=C/c3cccs3)sc2c1
InChIInChI=1S/C19H21N3OS2/c1-14-6-8-16-17(13-14)25-19(20-16)22(11-10-21(2)3)18(23)9-7-15-5-4-12-24-15/h4-9,12-13H,10-11H2,1-3H3/p+1/b9-7+
InChIKeyBIOPPQFYVIWKKL-VQHVLOKHSA-O
XLogP2.86
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium with MolForge

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 73452275
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-thiophen-2-ylprop-2-enamide
CID 41345262
(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-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 8609233
(E)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
CID 53352734
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589901
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 41110374

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium (CID 7207995) is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium is Cc1ccc2nc(N(CC[NH+](C)C)C(=O)/C=C/c3cccs3)sc2c1.
What is the InChIKey of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
The InChIKey is BIOPPQFYVIWKKL-VQHVLOKHSA-O. The full InChI is InChI=1S/C19H21N3OS2/c1-14-6-8-16-17(13-14)25-19(20-16)22(11-10-21(2)3)18(23)9-7-15-5-4-12-24-15/h4-9,12-13H,10-11H2,1-3H3/p+1/b9-7+.
What are the key properties of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium?
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium has a molecular weight of 372.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium is sourced from PubChem (CID 7207995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).