5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol

C10H12N2O4S — CID 18007474

IUPAC5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol
SMILESO=S1(=O)NC2CCCN2c2cc(O)c(O)cc21
InChIInChI=1S/C10H12N2O4S/c13-7-4-6-9(5-8(7)14)17(15,16)11-10-2-1-3-12(6)10/h4-5,10-11,13-14H,1-3H2
InChIKeyRMVYRMNFYJUVLG-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.32
Rot. Bonds

About 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol

5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol (PubChem CID 18007474) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol.

Molecular Properties

Compound Name5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol
PubChem CID18007474
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol
SMILESO=S1(=O)NC2CCCN2c2cc(O)c(O)cc21
InChIInChI=1S/C10H12N2O4S/c13-7-4-6-9(5-8(7)14)17(15,16)11-10-2-1-3-12(6)10/h4-5,10-11,13-14H,1-3H2
InChIKeyRMVYRMNFYJUVLG-UHFFFAOYSA-N
XLogP0.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol?
The IUPAC name of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol (CID 18007474) is 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol.
What is the SMILES notation for 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol?
The canonical SMILES for 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol is O=S1(=O)NC2CCCN2c2cc(O)c(O)cc21.
What is the InChIKey of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol?
The InChIKey is RMVYRMNFYJUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-7-4-6-9(5-8(7)14)17(15,16)11-10-2-1-3-12(6)10/h4-5,10-11,13-14H,1-3H2.
What are the key properties of 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol?
5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol has a molecular weight of 256.28 g/mol, XLogP of 0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7,8-diol is sourced from PubChem (CID 18007474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).