ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate

C18H25NO5S — CID 508435

IUPACethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1cccc(OC)c1O
InChIInChI=1S/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3
InChIKeyOHLFHIOUEVQOOH-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate

ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate (PubChem CID 508435) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate
PubChem CID508435
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1cccc(OC)c1O
InChIInChI=1S/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3
InChIKeyOHLFHIOUEVQOOH-UHFFFAOYSA-N
XLogP2.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate (CID 508435) is ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate is CCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1cccc(OC)c1O.
What is the InChIKey of ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The InChIKey is OHLFHIOUEVQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3.
What are the key properties of ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate?
ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate has a molecular weight of 367.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 508435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).