2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

C10H13NO3S2 — CID 13306727

IUPAC2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(C2CCCC2)SC1=S
InChIInChI=1S/C10H13NO3S2/c12-7(13)5-11-9(14)8(16-10(11)15)6-3-1-2-4-6/h6,8H,1-5H2,(H,12,13)
InChIKeyISCMRQNIMGLXSU-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.49
Rot. Bonds3

About 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 13306727) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID13306727
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(C2CCCC2)SC1=S
InChIInChI=1S/C10H13NO3S2/c12-7(13)5-11-9(14)8(16-10(11)15)6-3-1-2-4-6/h6,8H,1-5H2,(H,12,13)
InChIKeyISCMRQNIMGLXSU-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-Cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 13306726
2-(4-Oxo-5-pentan-3-yl-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15615714
2-[5-(3-Methylbutan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615716
2-(5-Hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15615722
2-(5-Heptan-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15615724
2-[5-(3-Methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615728
2-[5-(2-Methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615730
2-[5-(2-Ethylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615732
2-[5-(Cyclohexylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615734
2-(5-Heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15665779
2-(5-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15665780
(4S,5R)-5-methyl-3-[(1S,2R)-2-methylsulfanylcyclopentanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 53921510

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (CID 13306727) is 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is O=C(O)CN1C(=O)C(C2CCCC2)SC1=S.
What is the InChIKey of 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is ISCMRQNIMGLXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c12-7(13)5-11-9(14)8(16-10(11)15)6-3-1-2-4-6/h6,8H,1-5H2,(H,12,13).
What are the key properties of 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid has a molecular weight of 259.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 13306727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).