prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate

C19H19NO4S — CID 161431009

IUPACprop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(CC(=O)c2ccc(CC(C)=O)cc2)nc1C
InChIInChI=1S/C19H19NO4S/c1-4-9-24-19(23)18-13(3)20-17(25-18)11-16(22)15-7-5-14(6-8-15)10-12(2)21/h4-8H,1,9-11H2,2-3H3
InChIKeyVXZVVZDFFWAIBJ-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.35
Rot. Bonds8

About prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate (PubChem CID 161431009) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate
PubChem CID161431009
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nameprop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(CC(=O)c2ccc(CC(C)=O)cc2)nc1C
InChIInChI=1S/C19H19NO4S/c1-4-9-24-19(23)18-13(3)20-17(25-18)11-16(22)15-7-5-14(6-8-15)10-12(2)21/h4-8H,1,9-11H2,2-3H3
InChIKeyVXZVVZDFFWAIBJ-UHFFFAOYSA-N
XLogP3.35
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
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 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
2-[2-(4-aminophenyl)-2-oxoethyl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 82066992
ethyl 2-[2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazol-4-yl]acetate
CID 147288779
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one
CID 149310897
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
prop-2-enyl 4-methyl-1,3-thiazole-5-carboxylate
CID 142704119
1-[4-[2-(4-hydroxyphenyl)acetyl]phenyl]propan-2-one
CID 141057255
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylethanone;hydrobromide
CID 174879579

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate (CID 161431009) is prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(CC(=O)c2ccc(CC(C)=O)cc2)nc1C.
What is the InChIKey of prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate?
The InChIKey is VXZVVZDFFWAIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-4-9-24-19(23)18-13(3)20-17(25-18)11-16(22)15-7-5-14(6-8-15)10-12(2)21/h4-8H,1,9-11H2,2-3H3.
What are the key properties of prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate?
prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyl-2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 161431009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).