5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde

C11H8N2O4S2 — CID 165122518

IUPAC5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1
InChIInChI=1S/C11H8N2O4S2/c14-5-7-1-6-2-8(9(15)3-10(6)18-7)13-4-11(16)12-19(13)17/h1-3,5,15H,4H2,(H,12,16)
InChIKeyNUOYITQRARIRRZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.93
Rot. Bonds2

About 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde

5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde (PubChem CID 165122518) has the molecular formula C11H8N2O4S2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde
PubChem CID165122518
Molecular FormulaC11H8N2O4S2
Molecular Weight296.33 g/mol
Exact Mass295.99
IUPAC Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1
InChIInChI=1S/C11H8N2O4S2/c14-5-7-1-6-2-8(9(15)3-10(6)18-7)13-4-11(16)12-19(13)17/h1-3,5,15H,4H2,(H,12,16)
InChIKeyNUOYITQRARIRRZ-UHFFFAOYSA-N
XLogP0.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde (CID 165122518) is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde is O=Cc1cc2cc(N3CC(=O)NS3=O)c(O)cc2s1.
What is the InChIKey of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde?
The InChIKey is NUOYITQRARIRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S2/c14-5-7-1-6-2-8(9(15)3-10(6)18-7)13-4-11(16)12-19(13)17/h1-3,5,15H,4H2,(H,12,16).
What are the key properties of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde?
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde has a molecular weight of 296.33 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 165122518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).