5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C12H11N3O4S — CID 171351142

IUPAC5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(-c3ccc[nH]3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C12H11N3O4S/c16-11-6-8(9-2-1-5-13-9)3-4-10(11)15-7-12(17)14-20(15,18)19/h1-6,13,16H,7H2,(H,14,17)
InChIKeyUQNQFLCBYHZPAS-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.57
Rot. Bonds2

About 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171351142) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171351142
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(-c3ccc[nH]3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C12H11N3O4S/c16-11-6-8(9-2-1-5-13-9)3-4-10(11)15-7-12(17)14-20(15,18)19/h1-6,13,16H,7H2,(H,14,17)
InChIKeyUQNQFLCBYHZPAS-UHFFFAOYSA-N
XLogP0.57
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171351142) is 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(-c3ccc[nH]3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UQNQFLCBYHZPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c16-11-6-8(9-2-1-5-13-9)3-4-10(11)15-7-12(17)14-20(15,18)19/h1-6,13,16H,7H2,(H,14,17).
What are the key properties of 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 293.30 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171351142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).