(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C21H21N3O2S — CID 9479461

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-15(2)17(12-14)22-19(25)13-24(3)21(26)11-10-20-23-16-6-4-5-7-18(16)27-20/h4-12H,13H2,1-3H3,(H,22,25)/b11-10+
InChIKeyKZUOUKLJWORVCZ-ZHACJKMWSA-N
MW379.49 g/mol
LogP4.02
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9479461) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9479461
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-15(2)17(12-14)22-19(25)13-24(3)21(26)11-10-20-23-16-6-4-5-7-18(16)27-20/h4-12H,13H2,1-3H3,(H,22,25)/b11-10+
InChIKeyKZUOUKLJWORVCZ-ZHACJKMWSA-N
XLogP4.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.02
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

3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 76856979
(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479889
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598762
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 8801958
(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide
CID 7923213
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 134061546
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8801587
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848229
(E)-3-(1,3-benzothiazol-2-yl)-N-benzyl-N-(3-methylphenyl)prop-2-enamide
CID 8895298

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9479461) is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2nc3ccccc3s2)c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is KZUOUKLJWORVCZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-8-9-15(2)17(12-14)22-19(25)13-24(3)21(26)11-10-20-23-16-6-4-5-7-18(16)27-20/h4-12H,13H2,1-3H3,(H,22,25)/b11-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9479461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).