2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C10H15NO3S2 — CID 15615730

IUPAC2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCC(C)CC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C10H15NO3S2/c1-3-6(2)4-7-9(14)11(5-8(12)13)10(15)16-7/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyFNNXRHKRURQZHX-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.74
Rot. Bonds5

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

2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 15615730) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID15615730
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCC(C)CC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C10H15NO3S2/c1-3-6(2)4-7-9(14)11(5-8(12)13)10(15)16-7/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyFNNXRHKRURQZHX-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.74
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'}

Analyze 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2-(4-oxo-2-thioxothiazolidin-3-yl)pentanoic acid
CID 3480771
(2s)-3-Methyl-2-(4-oxo-2-thioxothiazolidin-3-yl)pentanoic acid
CID 129885189
3-Methyl-2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)pentanoic acid
CID 23848542
(2S,3S)-3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid
CID 7559729
2-(5-Cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 13306726
2-(5-Cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 13306727
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-(1-Chloropentan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615718
2-[5-(5-Chloropentan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615720
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 15615730) is 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCC(C)CC1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is FNNXRHKRURQZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-3-6(2)4-7-9(14)11(5-8(12)13)10(15)16-7/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 261.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 15615730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).