5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline

C9H13N3O3S — CID 82513470

IUPAC5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline
SMILESCOc1ccc(N2CCNS2(=O)=O)cc1N
InChIInChI=1S/C9H13N3O3S/c1-15-9-3-2-7(6-8(9)10)12-5-4-11-16(12,13)14/h2-3,6,11H,4-5,10H2,1H3
InChIKeyYVQJNKWCDRARBB-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.07
Rot. Bonds2

About 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline

5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline (PubChem CID 82513470) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline
PubChem CID82513470
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline
SMILESCOc1ccc(N2CCNS2(=O)=O)cc1N
InChIInChI=1S/C9H13N3O3S/c1-15-9-3-2-7(6-8(9)10)12-5-4-11-16(12,13)14/h2-3,6,11H,4-5,10H2,1H3
InChIKeyYVQJNKWCDRARBB-UHFFFAOYSA-N
XLogP-0.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline?
The IUPAC name of 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline (CID 82513470) is 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline.
What is the SMILES notation for 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline?
The canonical SMILES for 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline is COc1ccc(N2CCNS2(=O)=O)cc1N.
What is the InChIKey of 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline?
The InChIKey is YVQJNKWCDRARBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-15-9-3-2-7(6-8(9)10)12-5-4-11-16(12,13)14/h2-3,6,11H,4-5,10H2,1H3.
What are the key properties of 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline?
5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline has a molecular weight of 243.29 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-methoxyaniline is sourced from PubChem (CID 82513470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).