2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline

C8H10ClN3O2S — CID 82513736

IUPAC2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline
SMILESNc1cc(N2CCNS2(=O)=O)ccc1Cl
InChIInChI=1S/C8H10ClN3O2S/c9-7-2-1-6(5-8(7)10)12-4-3-11-15(12,13)14/h1-2,5,11H,3-4,10H2
InChIKeyHPVHQXWYRHYDDJ-UHFFFAOYSA-N
MW247.71 g/mol
LogP0.58
Rot. Bonds1

About 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline

2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline (PubChem CID 82513736) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline
PubChem CID82513736
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline
SMILESNc1cc(N2CCNS2(=O)=O)ccc1Cl
InChIInChI=1S/C8H10ClN3O2S/c9-7-2-1-6(5-8(7)10)12-4-3-11-15(12,13)14/h1-2,5,11H,3-4,10H2
InChIKeyHPVHQXWYRHYDDJ-UHFFFAOYSA-N
XLogP0.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
The IUPAC name of 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline (CID 82513736) is 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline.
What is the SMILES notation for 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
The canonical SMILES for 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline is Nc1cc(N2CCNS2(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
The InChIKey is HPVHQXWYRHYDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c9-7-2-1-6(5-8(7)10)12-4-3-11-15(12,13)14/h1-2,5,11H,3-4,10H2.
What are the key properties of 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline has a molecular weight of 247.71 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline is sourced from PubChem (CID 82513736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).