ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate

C13H17NO3S — CID 606585

IUPACethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate
SMILESCCOC(=O)C1SCCN1c1ccc(OC)cc1
InChIInChI=1S/C13H17NO3S/c1-3-17-13(15)12-14(8-9-18-12)10-4-6-11(16-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3
InChIKeyQHTNRPQWGXWZIJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.14
Rot. Bonds4

About ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate

ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate (PubChem CID 606585) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate
PubChem CID606585
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate
SMILESCCOC(=O)C1SCCN1c1ccc(OC)cc1
InChIInChI=1S/C13H17NO3S/c1-3-17-13(15)12-14(8-9-18-12)10-4-6-11(16-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3
InChIKeyQHTNRPQWGXWZIJ-UHFFFAOYSA-N
XLogP2.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate (CID 606585) is ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate is CCOC(=O)C1SCCN1c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate?
The InChIKey is QHTNRPQWGXWZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-17-13(15)12-14(8-9-18-12)10-4-6-11(16-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate?
ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 606585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).