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

C11H17NO3S2 — CID 15615722

IUPAC2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCCC(CC)C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C11H17NO3S2/c1-3-5-7(4-2)9-10(15)12(6-8(13)14)11(16)17-9/h7,9H,3-6H2,1-2H3,(H,13,14)
InChIKeyDMTZNIPPLAFENZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.13
Rot. Bonds6

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

2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 15615722) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID15615722
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCCC(CC)C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C11H17NO3S2/c1-3-5-7(4-2)9-10(15)12(6-8(13)14)11(16)17-9/h7,9H,3-6H2,1-2H3,(H,13,14)
InChIKeyDMTZNIPPLAFENZ-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.13
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-(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-Heptan-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15615724
2-[5-(2,2-Dimethylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15615726
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (CID 15615722) is 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is CCCC(CC)C1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is DMTZNIPPLAFENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-3-5-7(4-2)9-10(15)12(6-8(13)14)11(16)17-9/h7,9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid has a molecular weight of 275.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexan-3-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 15615722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).