[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C22H23N3O3S — CID 2078977

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-25(4-2)17-11-9-16(10-12-17)23-20(26)15-28-22(27)14-13-21-24-18-7-5-6-8-19(18)29-21/h5-14H,3-4,15H2,1-2H3,(H,23,26)/b14-13+
InChIKeyZKQIHNKRKSTFGD-BUHFOSPRSA-N
MW409.51 g/mol
LogP4.34
Rot. Bonds8

About [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 2078977) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID2078977
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H23N3O3S/c1-3-25(4-2)17-11-9-16(10-12-17)23-20(26)15-28-22(27)14-13-21-24-18-7-5-6-8-19(18)29-21/h5-14H,3-4,15H2,1-2H3,(H,23,26)/b14-13+
InChIKeyZKQIHNKRKSTFGD-BUHFOSPRSA-N
XLogP4.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide
CID 91716
N-(4-Morpholinophenyl)benzo[d]thiazole-2-carboxamide
CID 900711
[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107154
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107162
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107873
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 2367587
[2-(3-Methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2413900
[2-(Ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435855
4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide
CID 2460718
[2-(2-Methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
CID 2496606
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3555120
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 6216119

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 2078977) is [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is CCN(CC)c1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is ZKQIHNKRKSTFGD-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-25(4-2)17-11-9-16(10-12-17)23-20(26)15-28-22(27)14-13-21-24-18-7-5-6-8-19(18)29-21/h5-14H,3-4,15H2,1-2H3,(H,23,26)/b14-13+.
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 409.51 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 2078977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).