ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate

C20H24N2O5S — CID 5046142

IUPACethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C=Cc2ccc(OCC)c(OCC)c2)n1
InChIInChI=1S/C20H24N2O5S/c1-4-25-16-9-7-14(11-17(16)26-5-2)8-10-18(23)22-20-21-15(13-28-20)12-19(24)27-6-3/h7-11,13H,4-6,12H2,1-3H3,(H,21,22,23)
InChIKeyQABQIDVYMZKNTB-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.70
Rot. Bonds10

About ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 5046142) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID5046142
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C=Cc2ccc(OCC)c(OCC)c2)n1
InChIInChI=1S/C20H24N2O5S/c1-4-25-16-9-7-14(11-17(16)26-5-2)8-10-18(23)22-20-21-15(13-28-20)12-19(24)27-6-3/h7-11,13H,4-6,12H2,1-3H3,(H,21,22,23)
InChIKeyQABQIDVYMZKNTB-UHFFFAOYSA-N
XLogP3.70
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1182155
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4086189
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43422829
ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-[2-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 28913234
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate (CID 5046142) is ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C=Cc2ccc(OCC)c(OCC)c2)n1.
What is the InChIKey of ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is QABQIDVYMZKNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-25-16-9-7-14(11-17(16)26-5-2)8-10-18(23)22-20-21-15(13-28-20)12-19(24)27-6-3/h7-11,13H,4-6,12H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 404.49 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 5046142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).