(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid

C13H12N2O4S — CID 129085024

IUPAC(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1sc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C13H12N2O4S/c16-11(17)7-4-8-15-12(18)14(13(19)20-15)9-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,16,17)/b7-4+
InChIKeyMRHZAWJPWVKDFV-QPJJXVBHSA-N
MW292.32 g/mol
LogP0.76
Rot. Bonds5

About (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid

(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid (PubChem CID 129085024) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid
PubChem CID129085024
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1sc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C13H12N2O4S/c16-11(17)7-4-8-15-12(18)14(13(19)20-15)9-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,16,17)/b7-4+
InChIKeyMRHZAWJPWVKDFV-QPJJXVBHSA-N
XLogP0.76
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid (CID 129085024) is (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid is O=C(O)/C=C/Cn1sc(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid?
The InChIKey is MRHZAWJPWVKDFV-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-11(17)7-4-8-15-12(18)14(13(19)20-15)9-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,16,17)/b7-4+.
What are the key properties of (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid?
(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid has a molecular weight of 292.32 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid is sourced from PubChem (CID 129085024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).