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

C9H13NO3S2 — CID 12562601

IUPAC2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESCCC(C)N1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C9H13NO3S2/c1-3-5(2)10-8(13)6(4-7(11)12)15-9(10)14/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyBLCLXLRDFDBZAQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.49
Rot. Bonds4

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

2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 12562601) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
PubChem CID12562601
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESCCC(C)N1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C9H13NO3S2/c1-3-5(2)10-8(13)6(4-7(11)12)15-9(10)14/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyBLCLXLRDFDBZAQ-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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
4-(Methylthio)-2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid
CID 2769981
(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
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-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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (CID 12562601) is 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is CCC(C)N1C(=O)C(CC(=O)O)SC1=S.
What is the InChIKey of 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is BLCLXLRDFDBZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-3-5(2)10-8(13)6(4-7(11)12)15-9(10)14/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 247.34 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 12562601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).