2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid

C10H7NO4S2 — CID 3422554

IUPAC2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C10H7NO4S2/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-4H,5H2,(H,12,13)
InChIKeyVAERHXKTCYPOOV-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.87
Rot. Bonds3

About 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid

2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 3422554) has the molecular formula C10H7NO4S2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
PubChem CID3422554
Molecular FormulaC10H7NO4S2
Molecular Weight269.30 g/mol
Exact Mass268.98
IUPAC Name2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C10H7NO4S2/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-4H,5H2,(H,12,13)
InChIKeyVAERHXKTCYPOOV-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid (CID 3422554) is 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)SC(=Cc2cccs2)C1=O.
What is the InChIKey of 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is VAERHXKTCYPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4S2/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-4H,5H2,(H,12,13).
What are the key properties of 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid?
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 3422554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).