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

C10H15NO3S2 — CID 15615728

IUPAC2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)CCC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C10H15NO3S2/c1-6(2)3-4-7-9(14)11(5-8(12)13)10(15)16-7/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyJFQRYBQHJDJOPG-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.74
Rot. Bonds5

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

2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 15615728) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID15615728
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)CCC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C10H15NO3S2/c1-6(2)3-4-7-9(14)11(5-8(12)13)10(15)16-7/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyJFQRYBQHJDJOPG-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 15615728) is 2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(C)CCC1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[5-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JFQRYBQHJDJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-6(2)3-4-7-9(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-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-(3-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-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 15615728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).