[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H18N2O3S — CID 8527402

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-14(20(24)22(2)15-8-4-3-5-9-15)25-19(23)13-12-18-21-16-10-6-7-11-17(16)26-18/h3-14H,1-2H3/b13-12+/t14-/m1/s1
InChIKeyXALDPHDYJOOWKC-XTZCOPOCSA-N
MW366.44 g/mol
LogP3.90
Rot. Bonds5

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8527402) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8527402
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-14(20(24)22(2)15-8-4-3-5-9-15)25-19(23)13-12-18-21-16-10-6-7-11-17(16)26-18/h3-14H,1-2H3/b13-12+/t14-/m1/s1
InChIKeyXALDPHDYJOOWKC-XTZCOPOCSA-N
XLogP3.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (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

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738726
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738786
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8952520
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527396
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907426
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907688
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907681
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550102
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516318
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55495121
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8527402) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is XALDPHDYJOOWKC-XTZCOPOCSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-14(20(24)22(2)15-8-4-3-5-9-15)25-19(23)13-12-18-21-16-10-6-7-11-17(16)26-18/h3-14H,1-2H3/b13-12+/t14-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 366.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8527402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).