[(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C22H29NO4S — CID 11654300

IUPAC[(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OC/C=C/c2ccccc2)CSC1(C)C
InChIInChI=1S/C22H29NO4S/c1-6-21(2,3)18(24)19(25)23-17(15-28-22(23,4)5)20(26)27-14-10-13-16-11-8-7-9-12-16/h7-13,17H,6,14-15H2,1-5H3/b13-10+/t17-/m0/s1
InChIKeyAEUMVJYPIPOWSJ-RTGRKSDTSA-N
MW403.54 g/mol
LogP3.93
Rot. Bonds7

About [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

[(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 11654300) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID11654300
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name[(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OC/C=C/c2ccccc2)CSC1(C)C
InChIInChI=1S/C22H29NO4S/c1-6-21(2,3)18(24)19(25)23-17(15-28-22(23,4)5)20(26)27-14-10-13-16-11-8-7-9-12-16/h7-13,17H,6,14-15H2,1-5H3/b13-10+/t17-/m0/s1
InChIKeyAEUMVJYPIPOWSJ-RTGRKSDTSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 11654300) is [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OC/C=C/c2ccccc2)CSC1(C)C.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is AEUMVJYPIPOWSJ-RTGRKSDTSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-6-21(2,3)18(24)19(25)23-17(15-28-22(23,4)5)20(26)27-14-10-13-16-11-8-7-9-12-16/h7-13,17H,6,14-15H2,1-5H3/b13-10+/t17-/m0/s1.
What are the key properties of [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
[(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11654300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).