methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate

C19H25NO5S2 — CID 21246095

IUPACmethyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
SMILESCCC(C(=O)N1C(=S)SCC1C(=O)OC)C(O)C(C)OCc1ccccc1
InChIInChI=1S/C19H25NO5S2/c1-4-14(16(21)12(2)25-10-13-8-6-5-7-9-13)17(22)20-15(18(23)24-3)11-27-19(20)26/h5-9,12,14-16,21H,4,10-11H2,1-3H3
InChIKeyZZEWKDKRNNNIHY-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.38
Rot. Bonds8

About methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate

methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate (PubChem CID 21246095) has the molecular formula C19H25NO5S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
PubChem CID21246095
Molecular FormulaC19H25NO5S2
Molecular Weight411.55 g/mol
Exact Mass411.12
IUPAC Namemethyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
SMILESCCC(C(=O)N1C(=S)SCC1C(=O)OC)C(O)C(C)OCc1ccccc1
InChIInChI=1S/C19H25NO5S2/c1-4-14(16(21)12(2)25-10-13-8-6-5-7-9-13)17(22)20-15(18(23)24-3)11-27-19(20)26/h5-9,12,14-16,21H,4,10-11H2,1-3H3
InChIKeyZZEWKDKRNNNIHY-UHFFFAOYSA-N
XLogP2.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate (CID 21246095) is methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate is CCC(C(=O)N1C(=S)SCC1C(=O)OC)C(O)C(C)OCc1ccccc1.
What is the InChIKey of methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZZEWKDKRNNNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S2/c1-4-14(16(21)12(2)25-10-13-8-6-5-7-9-13)17(22)20-15(18(23)24-3)11-27-19(20)26/h5-9,12,14-16,21H,4,10-11H2,1-3H3.
What are the key properties of methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethyl-3-hydroxy-4-phenylmethoxypentanoyl)-2-sulfanylidene-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 21246095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).