acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one

C5H5NO3S3 — CID 89427958

IUPACacetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one
SMILESCC(=O)O.O=C1NC(=S)SC1=S
InChIInChI=1S/C3HNOS3.C2H4O2/c5-1-2(6)8-3(7)4-1;1-2(3)4/h(H,4,5,7);1H3,(H,3,4)
InChIKeyPYLLLAPLGDIDRP-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.55
Rot. Bonds

About acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one

acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one (PubChem CID 89427958) has the molecular formula C5H5NO3S3 and a molecular weight of 223.30 g/mol. Its IUPAC name is acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Nameacetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one
PubChem CID89427958
Molecular FormulaC5H5NO3S3
Molecular Weight223.30 g/mol
Exact Mass222.94
IUPAC Nameacetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one
SMILESCC(=O)O.O=C1NC(=S)SC1=S
InChIInChI=1S/C3HNOS3.C2H4O2/c5-1-2(6)8-3(7)4-1;1-2(3)4/h(H,4,5,7);1H3,(H,3,4)
InChIKeyPYLLLAPLGDIDRP-UHFFFAOYSA-N
XLogP0.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one?
The IUPAC name of acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one (CID 89427958) is acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one is CC(=O)O.O=C1NC(=S)SC1=S.
What is the InChIKey of acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one?
The InChIKey is PYLLLAPLGDIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HNOS3.C2H4O2/c5-1-2(6)8-3(7)4-1;1-2(3)4/h(H,4,5,7);1H3,(H,3,4).
What are the key properties of acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one?
acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one has a molecular weight of 223.30 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,5-bis(sulfanylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 89427958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).