3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid

C11H11NO2S2 — CID 15366955

IUPAC3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(=S)N1Cc1ccccc1
InChIInChI=1S/C11H11NO2S2/c13-10(14)9-7-16-11(15)12(9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyVUFUUERRIPXPEE-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.97
Rot. Bonds3

About 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid

3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid (PubChem CID 15366955) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
PubChem CID15366955
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(=S)N1Cc1ccccc1
InChIInChI=1S/C11H11NO2S2/c13-10(14)9-7-16-11(15)12(9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyVUFUUERRIPXPEE-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694
1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
CID 22106730
(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 175883801
(4S)-3-(2-hydroxyethyl)-4-phenyl-1,3-thiazolidine-2-thione
CID 56935285
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
3-benzylimidazolidine-1,5-dicarboxylic acid
CID 123700435
N-[3-benzyl-4-(chloromethyl)-1,3-thiazolidin-2-ylidene]acetamide
CID 11369582
ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 15304696
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid (CID 15366955) is 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VUFUUERRIPXPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c13-10(14)9-7-16-11(15)12(9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14).
What are the key properties of 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid?
3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 253.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 15366955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).