butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate

C15H26N2O5S — CID 12613551

IUPACbutyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate
SMILESCCCCOC(=O)C1NC(C(=O)NCC(=O)OCC)C(C)(C)S1
InChIInChI=1S/C15H26N2O5S/c1-5-7-8-22-14(20)13-17-11(15(3,4)23-13)12(19)16-9-10(18)21-6-2/h11,13,17H,5-9H2,1-4H3,(H,16,19)
InChIKeyKPMVJSOXZHIEDJ-UHFFFAOYSA-N
MW346.45 g/mol
LogP0.82
Rot. Bonds8

About butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate

butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate (PubChem CID 12613551) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate
PubChem CID12613551
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Namebutyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate
SMILESCCCCOC(=O)C1NC(C(=O)NCC(=O)OCC)C(C)(C)S1
InChIInChI=1S/C15H26N2O5S/c1-5-7-8-22-14(20)13-17-11(15(3,4)23-13)12(19)16-9-10(18)21-6-2/h11,13,17H,5-9H2,1-4H3,(H,16,19)
InChIKeyKPMVJSOXZHIEDJ-UHFFFAOYSA-N
XLogP0.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate?
The IUPAC name of butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate (CID 12613551) is butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate is CCCCOC(=O)C1NC(C(=O)NCC(=O)OCC)C(C)(C)S1.
What is the InChIKey of butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate?
The InChIKey is KPMVJSOXZHIEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-5-7-8-22-14(20)13-17-11(15(3,4)23-13)12(19)16-9-10(18)21-6-2/h11,13,17H,5-9H2,1-4H3,(H,16,19).
What are the key properties of butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate?
butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 12613551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).