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

C9H13NO3S2 — CID 125475773

IUPAC2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCCN1C(=O)[C@H](CC(=O)O)SC1=S
InChIInChI=1S/C9H13NO3S2/c1-2-3-4-10-8(13)6(5-7(11)12)15-9(10)14/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyAELDIHAMSOGDDN-LURJTMIESA-N
MW247.34 g/mol
LogP1.49
Rot. Bonds5

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

2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 125475773) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
PubChem CID125475773
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCCN1C(=O)[C@H](CC(=O)O)SC1=S
InChIInChI=1S/C9H13NO3S2/c1-2-3-4-10-8(13)6(5-7(11)12)15-9(10)14/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyAELDIHAMSOGDDN-LURJTMIESA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.49
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
2-(3-Methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562598
(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
Ethyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 12562591
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
Methyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 84819201
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
2-(3-Butyl-4-oxo-2-thioxo-1,3-thiazinan-5-yl)acetic acid
CID 129732225

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid (CID 125475773) is 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid is CCCCN1C(=O)[C@H](CC(=O)O)SC1=S.
What is the InChIKey of 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AELDIHAMSOGDDN-LURJTMIESA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-2-3-4-10-8(13)6(5-7(11)12)15-9(10)14/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 125475773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).