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

C19H22ClN3OS2 — CID 12006078

IUPAC(E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl
InChIInChI=1S/C19H21N3OS2.ClH/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;1H/b9-7+;
InChIKeyBQKVTQQDSDSHSE-BXTVWIJMSA-N
MW407.99 g/mol
LogP4.70
Rot. Bonds6

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

(E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 12006078) has the molecular formula C19H22ClN3OS2 and a molecular weight of 407.99 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
PubChem CID12006078
Molecular FormulaC19H22ClN3OS2
Molecular Weight407.99 g/mol
Exact Mass407.09
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl
InChIInChI=1S/C19H21N3OS2.ClH/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;1H/b9-7+;
InChIKeyBQKVTQQDSDSHSE-BXTVWIJMSA-N
XLogP4.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 12006078) is (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is Cc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is BQKVTQQDSDSHSE-BXTVWIJMSA-N. The full InChI is InChI=1S/C19H21N3OS2.ClH/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;1H/b9-7+;.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?
(E)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 4.70, 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-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 12006078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).