3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine

C15H22N2O3S2 — CID 21121977

IUPAC3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)C1(O)CSC(=S)N1Cc1ccccc1
InChIInChI=1S/C11H11NO3S2.C4H11N/c13-9(14)11(15)7-17-10(16)12(11)6-8-4-2-1-3-5-8;1-3-5-4-2/h1-5,15H,6-7H2,(H,13,14);5H,3-4H2,1-2H3
InChIKeyQXCYXOILFBHSCW-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.91
Rot. Bonds5

About 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine

3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine (PubChem CID 21121977) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine
PubChem CID21121977
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)C1(O)CSC(=S)N1Cc1ccccc1
InChIInChI=1S/C11H11NO3S2.C4H11N/c13-9(14)11(15)7-17-10(16)12(11)6-8-4-2-1-3-5-8;1-3-5-4-2/h1-5,15H,6-7H2,(H,13,14);5H,3-4H2,1-2H3
InChIKeyQXCYXOILFBHSCW-UHFFFAOYSA-N
XLogP1.91
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethylethanamine;2-phenylacetic acid
CID 143630479
3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
CID 15366955
3-benzyl-2-methylidene-4-phenyl-1,3-thiazolidin-4-ol
CID 139469582
(6R)-1-benzyl-6-hydroxy-3,4,4,6-tetramethyl-1,3-diazinane-2-thione
CID 39354593
N-benzylethanamine;tris(yttrium)
CID 158198357
(3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 6973926
2-(4-benzylpiperazin-1-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119505382
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
1-benzyl-4-(diethylamino)piperidine-4-carboxylic acid
CID 43803654
1-benzyl-5-hydroxy-5-propylpyrrolidin-2-one
CID 135039839
4-hydroxy-3-(3H-indol-2-ylmethyl)-4-phenyl-1,3-thiazolidine-2-thione
CID 149056885
(2R)-1,2-dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 86338341

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine?
The IUPAC name of 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine (CID 21121977) is 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine.
What is the SMILES notation for 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine?
The canonical SMILES for 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine is CCNCC.O=C(O)C1(O)CSC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine?
The InChIKey is QXCYXOILFBHSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S2.C4H11N/c13-9(14)11(15)7-17-10(16)12(11)6-8-4-2-1-3-5-8;1-3-5-4-2/h1-5,15H,6-7H2,(H,13,14);5H,3-4H2,1-2H3.
What are the key properties of 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine?
3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine has a molecular weight of 342.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid;N-ethylethanamine is sourced from PubChem (CID 21121977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).