prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate

C16H16N2O4S2 — CID 108796397

IUPACprop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCC(=O)c2cccs2)nc1C
InChIInChI=1S/C16H16N2O4S2/c1-3-8-22-15(21)14-10(2)17-16(24-14)18-13(20)7-6-11(19)12-5-4-9-23-12/h3-5,9H,1,6-8H2,2H3,(H,17,18,20)
InChIKeyKDMIIIUPLKGTTH-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.46
Rot. Bonds8

About prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 108796397) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID108796397
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Nameprop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCC(=O)c2cccs2)nc1C
InChIInChI=1S/C16H16N2O4S2/c1-3-8-22-15(21)14-10(2)17-16(24-14)18-13(20)7-6-11(19)12-5-4-9-23-12/h3-5,9H,1,6-8H2,2H3,(H,17,18,20)
InChIKeyKDMIIIUPLKGTTH-UHFFFAOYSA-N
XLogP3.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108807732
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 55610699
prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82358531
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
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 31265005
prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108794819
4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 46542151

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate (CID 108796397) is prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CCC(=O)c2cccs2)nc1C.
What is the InChIKey of prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KDMIIIUPLKGTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-3-8-22-15(21)14-10(2)17-16(24-14)18-13(20)7-6-11(19)12-5-4-9-23-12/h3-5,9H,1,6-8H2,2H3,(H,17,18,20).
What are the key properties of prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate?
prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108796397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).