4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

C12H14N2O5S — CID 39187263

IUPAC4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESC=CCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C
InChIInChI=1S/C12H14N2O5S/c1-3-6-19-11(18)10-7(2)13-12(20-10)14-8(15)4-5-9(16)17/h3H,1,4-6H2,2H3,(H,16,17)(H,13,14,15)
InChIKeyKIDQLZNWGUBXPL-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.60
Rot. Bonds7

About 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (PubChem CID 39187263) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
PubChem CID39187263
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESC=CCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C
InChIInChI=1S/C12H14N2O5S/c1-3-6-19-11(18)10-7(2)13-12(20-10)14-8(15)4-5-9(16)17/h3H,1,4-6H2,2H3,(H,16,17)(H,13,14,15)
InChIKeyKIDQLZNWGUBXPL-UHFFFAOYSA-N
XLogP1.60
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82358531
prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108796397
5-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 110442608
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39149038
prop-2-enyl 4-methyl-2-[[2-(3-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146511
prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate
CID 46305004
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108794819

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (CID 39187263) is 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is C=CCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C.
What is the InChIKey of 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is KIDQLZNWGUBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-3-6-19-11(18)10-7(2)13-12(20-10)14-8(15)4-5-9(16)17/h3H,1,4-6H2,2H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 298.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 39187263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).