(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid

C11H12N2O5S — CID 2323320

IUPAC(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C\C(=O)O)n1
InChIInChI=1S/C11H12N2O5S/c1-2-18-10(17)5-7-6-19-11(12-7)13-8(14)3-4-9(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H,12,13,14)/b4-3-
InChIKeyLAVXKCFWJZRZBO-ARJAWSKDSA-N
MW284.29 g/mol
LogP0.83
Rot. Bonds6

About (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 2323320) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID2323320
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C\C(=O)O)n1
InChIInChI=1S/C11H12N2O5S/c1-2-18-10(17)5-7-6-19-11(12-7)13-8(14)3-4-9(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H,12,13,14)/b4-3-
InChIKeyLAVXKCFWJZRZBO-ARJAWSKDSA-N
XLogP0.83
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
ethyl 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43422829
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 2309599
ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 4098348
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (CID 2323320) is (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is CCOC(=O)Cc1csc(NC(=O)/C=C\C(=O)O)n1.
What is the InChIKey of (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is LAVXKCFWJZRZBO-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-2-18-10(17)5-7-6-19-11(12-7)13-8(14)3-4-9(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H,12,13,14)/b4-3-.
What are the key properties of (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 284.29 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2323320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).