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

C6H7NO3S2 — CID 12562598

IUPAC2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C6H7NO3S2/c1-7-5(10)3(2-4(8)9)12-6(7)11/h3H,2H2,1H3,(H,8,9)
InChIKeyQIAFFGCFDGJYRM-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.32
Rot. Bonds2

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

2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 12562598) has the molecular formula C6H7NO3S2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
PubChem CID12562598
Molecular FormulaC6H7NO3S2
Molecular Weight205.26 g/mol
Exact Mass204.99
IUPAC Name2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C6H7NO3S2/c1-7-5(10)3(2-4(8)9)12-6(7)11/h3H,2H2,1H3,(H,8,9)
InChIKeyQIAFFGCFDGJYRM-UHFFFAOYSA-N
XLogP0.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.32
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

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
(3-Methyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793673
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-[(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
2-(3-Hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517769
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
4-(5-Methyl-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid
CID 4762457
2-(2-Oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid
CID 59347150

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (CID 12562598) is 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is CN1C(=O)C(CC(=O)O)SC1=S.
What is the InChIKey of 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is QIAFFGCFDGJYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S2/c1-7-5(10)3(2-4(8)9)12-6(7)11/h3H,2H2,1H3,(H,8,9).
What are the key properties of 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 205.26 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 12562598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).