ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate

C21H23N3O3S — CID 47013143

IUPACethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1csc(N(C(C)=O)c2c(CC)cccc2CC)n1
InChIInChI=1S/C21H23N3O3S/c1-5-15-9-8-10-16(6-2)19(15)24(14(4)25)21-23-18(13-28-21)11-17(12-22)20(26)27-7-3/h8-11,13H,5-7H2,1-4H3/b17-11-
InChIKeyVOTCAGRWSOAHSC-BOPFTXTBSA-N
MW397.50 g/mol
LogP4.42
Rot. Bonds7

About ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate

ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 47013143) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID47013143
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1csc(N(C(C)=O)c2c(CC)cccc2CC)n1
InChIInChI=1S/C21H23N3O3S/c1-5-15-9-8-10-16(6-2)19(15)24(14(4)25)21-23-18(13-28-21)11-17(12-22)20(26)27-7-3/h8-11,13H,5-7H2,1-4H3/b17-11-
InChIKeyVOTCAGRWSOAHSC-BOPFTXTBSA-N
XLogP4.42
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 18290451
2-methoxyethyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663311
butyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663317
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 51111224
ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate
CID 3589283
ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate
CID 9076028
N-[4-[(E)-2-cyano-3-(2-methylfuran-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 9366640
N-[4-[(Z)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 47046383
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
CID 678535
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate (CID 47013143) is ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\c1csc(N(C(C)=O)c2c(CC)cccc2CC)n1.
What is the InChIKey of ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is VOTCAGRWSOAHSC-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-15-9-8-10-16(6-2)19(15)24(14(4)25)21-23-18(13-28-21)11-17(12-22)20(26)27-7-3/h8-11,13H,5-7H2,1-4H3/b17-11-.
What are the key properties of ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate?
ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 397.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 47013143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).