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

C11H17NO3S2 — CID 132517769

IUPAC2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESCCCCCCN1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C11H17NO3S2/c1-2-3-4-5-6-12-10(15)8(7-9(13)14)17-11(12)16/h8H,2-7H2,1H3,(H,13,14)
InChIKeyYNEYGESLADBCNO-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.27
Rot. Bonds7

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

2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 132517769) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
PubChem CID132517769
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESCCCCCCN1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C11H17NO3S2/c1-2-3-4-5-6-12-10(15)8(7-9(13)14)17-11(12)16/h8H,2-7H2,1H3,(H,13,14)
InChIKeyYNEYGESLADBCNO-UHFFFAOYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
2-(3-Methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562598
2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-(3-Cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 84819145
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
Methyl (4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 132275928
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
Ethyl 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 342853
(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-YL)acetic acid
CID 2793671

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (CID 132517769) is 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is CCCCCCN1C(=O)C(CC(=O)O)SC1=S.
What is the InChIKey of 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is YNEYGESLADBCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-2-3-4-5-6-12-10(15)8(7-9(13)14)17-11(12)16/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 275.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 132517769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).