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

C12H19NO3S2 — CID 15665779

IUPAC2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCCCCCCC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C12H19NO3S2/c1-2-3-4-5-6-7-9-11(16)13(8-10(14)15)12(17)18-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyNJKDXBJEEZCCKX-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.66
Rot. Bonds8

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

2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 15665779) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID15665779
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCCCCCCC1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C12H19NO3S2/c1-2-3-4-5-6-7-9-11(16)13(8-10(14)15)12(17)18-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyNJKDXBJEEZCCKX-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.66
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

2-[carboxymethyl-[5-[(3R)-dithiolan-3-yl]pentanoyl]amino]acetic acid
CID 76331899
2,2-Dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid
CID 91713211
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-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-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15665780

Frequently Asked Questions

What is the IUPAC name of 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (CID 15665779) is 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is CCCCCCCC1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is NJKDXBJEEZCCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-2-3-4-5-6-7-9-11(16)13(8-10(14)15)12(17)18-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid has a molecular weight of 289.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 15665779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).