[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C21H20N2O4S — CID 8527490

IUPAC[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCOc1cccc(CN(C)C(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N2O4S/c1-23(13-15-6-5-7-16(12-15)26-2)20(24)14-27-21(25)11-10-19-22-17-8-3-4-9-18(17)28-19/h3-12H,13-14H2,1-2H3/b11-10+
InChIKeyFBFNIXLZCRSXHU-ZHACJKMWSA-N
MW396.47 g/mol
LogP3.52
Rot. Bonds7

About [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8527490) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8527490
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCOc1cccc(CN(C)C(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N2O4S/c1-23(13-15-6-5-7-16(12-15)26-2)20(24)14-27-21(25)11-10-19-22-17-8-3-4-9-18(17)28-19/h3-12H,13-14H2,1-2H3/b11-10+
InChIKeyFBFNIXLZCRSXHU-ZHACJKMWSA-N
XLogP3.52
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 78768621
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080710
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010
2-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78762272
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 9346946
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
CID 55323398
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905093
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8527490) is [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is COc1cccc(CN(C)C(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is FBFNIXLZCRSXHU-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-23(13-15-6-5-7-16(12-15)26-2)20(24)14-27-21(25)11-10-19-22-17-8-3-4-9-18(17)28-19/h3-12H,13-14H2,1-2H3/b11-10+.
What are the key properties of [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 396.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8527490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).