3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide

C19H16BrN3O2S — CID 76856979

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C19H16BrN3O2S/c1-23(12-17(24)21-14-7-3-2-6-13(14)20)19(25)11-10-18-22-15-8-4-5-9-16(15)26-18/h2-11H,12H2,1H3,(H,21,24)
InChIKeyRWECKZYAOFRJHC-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.17
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 76856979) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID76856979
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C19H16BrN3O2S/c1-23(12-17(24)21-14-7-3-2-6-13(14)20)19(25)11-10-18-22-15-8-4-5-9-16(15)26-18/h2-11H,12H2,1H3,(H,21,24)
InChIKeyRWECKZYAOFRJHC-UHFFFAOYSA-N
XLogP4.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.17
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

(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479461
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 134061546
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide
CID 26622546
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598762
(E)-3-(1,3-benzothiazol-2-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047382
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 17429331
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 76856979) is 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide is CN(CC(=O)Nc1ccccc1Br)C(=O)C=Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is RWECKZYAOFRJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c1-23(12-17(24)21-14-7-3-2-6-13(14)20)19(25)11-10-18-22-15-8-4-5-9-16(15)26-18/h2-11H,12H2,1H3,(H,21,24).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 430.33 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 76856979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).