prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C12H17N3O4S — CID 82358531

IUPACprop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CNCCO)nc1C
InChIInChI=1S/C12H17N3O4S/c1-3-6-19-11(18)10-8(2)14-12(20-10)15-9(17)7-13-4-5-16/h3,13,16H,1,4-7H2,2H3,(H,14,15,17)
InChIKeyCRNSGUJWGQUWBT-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.31
Rot. Bonds8

About prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 82358531) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID82358531
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameprop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CNCCO)nc1C
InChIInChI=1S/C12H17N3O4S/c1-3-6-19-11(18)10-8(2)14-12(20-10)15-9(17)7-13-4-5-16/h3,13,16H,1,4-7H2,2H3,(H,14,15,17)
InChIKeyCRNSGUJWGQUWBT-UHFFFAOYSA-N
XLogP0.31
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
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-(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 4-methyl-2-[[2-(3-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146511
prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108796397
prop-2-enyl 4-methyl-2-(2-morpholin-4-ylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110446324
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 39773541
prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46305351
prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108794819
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 82358531) is prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CNCCO)nc1C.
What is the InChIKey of prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CRNSGUJWGQUWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-3-6-19-11(18)10-8(2)14-12(20-10)15-9(17)7-13-4-5-16/h3,13,16H,1,4-7H2,2H3,(H,14,15,17).
What are the key properties of prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82358531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).