butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate

C15H19N3O3S — CID 46663317

IUPACbutyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1csc(N(CC)C(C)=O)n1
InChIInChI=1S/C15H19N3O3S/c1-4-6-7-21-14(20)12(9-16)8-13-10-22-15(17-13)18(5-2)11(3)19/h8,10H,4-7H2,1-3H3/b12-8+
InChIKeyKTYUYZIWUURYHI-XYOKQWHBSA-N
MW321.40 g/mol
LogP2.77
Rot. Bonds7

About butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate

butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 46663317) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID46663317
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namebutyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1csc(N(CC)C(C)=O)n1
InChIInChI=1S/C15H19N3O3S/c1-4-6-7-21-14(20)12(9-16)8-13-10-22-15(17-13)18(5-2)11(3)19/h8,10H,4-7H2,1-3H3/b12-8+
InChIKeyKTYUYZIWUURYHI-XYOKQWHBSA-N
XLogP2.77
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[(Z)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 47046383
ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 47013143
(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 30589158
2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 18290451
butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 76860925
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 30588951
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate (CID 46663317) is butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate is CCCCOC(=O)/C(C#N)=C/c1csc(N(CC)C(C)=O)n1.
What is the InChIKey of butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is KTYUYZIWUURYHI-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-4-6-7-21-14(20)12(9-16)8-13-10-22-15(17-13)18(5-2)11(3)19/h8,10H,4-7H2,1-3H3/b12-8+.
What are the key properties of butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 321.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 46663317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).