4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

C16H16N2O5S — CID 752797

IUPAC4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1-c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-2-23-15(22)14-13(10-6-4-3-5-7-10)18-16(24-14)17-11(19)8-9-12(20)21/h3-7H,2,8-9H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyXMVLMFKQNDVPIW-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.79
Rot. Bonds7

About 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (PubChem CID 752797) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
PubChem CID752797
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1-c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-2-23-15(22)14-13(10-6-4-3-5-7-10)18-16(24-14)17-11(19)8-9-12(20)21/h3-7H,2,8-9H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyXMVLMFKQNDVPIW-UHFFFAOYSA-N
XLogP2.79
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41323784
ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566781
ethyl 2-[3-(2,3-dimethoxyphenyl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18275825
ethyl 2-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55667835
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-(cyclohexanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3417747

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (CID 752797) is 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1-c1ccccc1.
What is the InChIKey of 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is XMVLMFKQNDVPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-2-23-15(22)14-13(10-6-4-3-5-7-10)18-16(24-14)17-11(19)8-9-12(20)21/h3-7H,2,8-9H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 348.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 752797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).