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

C22H22N2O4S — CID 8848229

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1ccc(OCCNC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C22H22N2O4S/c1-15-7-8-18(16(2)13-15)27-12-11-23-20(25)14-28-22(26)10-9-21-24-17-5-3-4-6-19(17)29-21/h3-10,13H,11-12,14H2,1-2H3,(H,23,25)/b10-9+
InChIKeyOHYVXCVSHYOKFV-MDZDMXLPSA-N
MW410.50 g/mol
LogP3.66
Rot. Bonds8

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

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8848229) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8848229
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1ccc(OCCNC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C22H22N2O4S/c1-15-7-8-18(16(2)13-15)27-12-11-23-20(25)14-28-22(26)10-9-21-24-17-5-3-4-6-19(17)29-21/h3-10,13H,11-12,14H2,1-2H3,(H,23,25)/b10-9+
InChIKeyOHYVXCVSHYOKFV-MDZDMXLPSA-N
XLogP3.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803923
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527372
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009190

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8848229) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is Cc1ccc(OCCNC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is OHYVXCVSHYOKFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-7-8-18(16(2)13-15)27-12-11-23-20(25)14-28-22(26)10-9-21-24-17-5-3-4-6-19(17)29-21/h3-10,13H,11-12,14H2,1-2H3,(H,23,25)/b10-9+.
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 410.50 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8848229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).