[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate

C22H19N3O3S — CID 8602157

IUPAC[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C22H19N3O3S/c1-15(22-24-18-5-3-4-6-19(18)29-22)25(2)20(26)14-28-21(27)12-11-16-7-9-17(13-23)10-8-16/h3-12,15H,14H2,1-2H3/b12-11+/t15-/m0/s1
InChIKeyIAWYXRWQNQPQER-RUMSDORHSA-N
MW405.48 g/mol
LogP3.94
Rot. Bonds6

About [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate (PubChem CID 8602157) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
PubChem CID8602157
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C22H19N3O3S/c1-15(22-24-18-5-3-4-6-19(18)29-22)25(2)20(26)14-28-21(27)12-11-16-7-9-17(13-23)10-8-16/h3-12,15H,14H2,1-2H3/b12-11+/t15-/m0/s1
InChIKeyIAWYXRWQNQPQER-RUMSDORHSA-N
XLogP3.94
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.94
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-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8637269
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511706
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9417362
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8637037

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate (CID 8602157) is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The InChIKey is IAWYXRWQNQPQER-RUMSDORHSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15(22-24-18-5-3-4-6-19(18)29-22)25(2)20(26)14-28-21(27)12-11-16-7-9-17(13-23)10-8-16/h3-12,15H,14H2,1-2H3/b12-11+/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate has a molecular weight of 405.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 8602157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).