2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate

C18H16ClN3O4S — CID 18290451

IUPAC2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1csc(N(C(C)=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C18H16ClN3O4S/c1-12(23)22(16-5-3-4-14(19)9-16)18-21-15(11-27-18)8-13(10-20)17(24)26-7-6-25-2/h3-5,8-9,11H,6-7H2,1-2H3/b13-8+
InChIKeyWOBPXBQMVMBXFJ-MDWZMJQESA-N
MW405.86 g/mol
LogP3.58
Rot. Bonds7

About 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate

2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 18290451) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID18290451
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1csc(N(C(C)=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C18H16ClN3O4S/c1-12(23)22(16-5-3-4-14(19)9-16)18-21-15(11-27-18)8-13(10-20)17(24)26-7-6-25-2/h3-5,8-9,11H,6-7H2,1-2H3/b13-8+
InChIKeyWOBPXBQMVMBXFJ-MDWZMJQESA-N
XLogP3.58
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663311
N-(3-chlorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 3728040
ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 47013143
N-[(Z)-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methylideneamino]acetamide
CID 9073997
butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663317
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018268
2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
CID 60582978
N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
CID 9071789
N-(3-chlorophenyl)-N-[4-[(Z)-(2,4-dioxoimidazolidin-1-yl)iminomethyl]-1,3-thiazol-2-yl]acetamide
CID 9351274
N-[4-[(E)-2-cyano-3-(2-methylfuran-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9366640
N-(3-chlorophenyl)-N-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 39046550
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate (CID 18290451) is 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate is COCCOC(=O)/C(C#N)=C/c1csc(N(C(C)=O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is WOBPXBQMVMBXFJ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-12(23)22(16-5-3-4-14(19)9-16)18-21-15(11-27-18)8-13(10-20)17(24)26-7-6-25-2/h3-5,8-9,11H,6-7H2,1-2H3/b13-8+.
What are the key properties of 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 405.86 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 18290451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).