diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate

C15H23NO4S — CID 103972814

IUPACdiethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1nccs1)(CC(C)C)C(=O)OCC
InChIInChI=1S/C15H23NO4S/c1-5-19-13(17)15(9-11(3)4,14(18)20-6-2)10-12-16-7-8-21-12/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPCEFFWICTQPYST-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.84
Rot. Bonds8

About diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate

diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate (PubChem CID 103972814) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate
PubChem CID103972814
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namediethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1nccs1)(CC(C)C)C(=O)OCC
InChIInChI=1S/C15H23NO4S/c1-5-19-13(17)15(9-11(3)4,14(18)20-6-2)10-12-16-7-8-21-12/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPCEFFWICTQPYST-UHFFFAOYSA-N
XLogP2.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate (CID 103972814) is diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate is CCOC(=O)C(Cc1nccs1)(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate?
The InChIKey is PCEFFWICTQPYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-19-13(17)15(9-11(3)4,14(18)20-6-2)10-12-16-7-8-21-12/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate?
diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate has a molecular weight of 313.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate is sourced from PubChem (CID 103972814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).