8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol

C15H10F2N4O3S — CID 129229129

IUPAC8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol
SMILESO=S1(=O)N=C(Nc2cc(F)c3[nH]ccc3c2)Nc2c(O)ccc(F)c21
InChIInChI=1S/C15H10F2N4O3S/c16-9-1-2-11(22)13-14(9)25(23,24)21-15(20-13)19-8-5-7-3-4-18-12(7)10(17)6-8/h1-6,18,22H,(H2,19,20,21)
InChIKeyOCXCBQVAXYDXLD-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.73
Rot. Bonds1

About 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol

8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol (PubChem CID 129229129) has the molecular formula C15H10F2N4O3S and a molecular weight of 364.33 g/mol. Its IUPAC name is 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol.

Molecular Properties

Compound Name8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol
PubChem CID129229129
Molecular FormulaC15H10F2N4O3S
Molecular Weight364.33 g/mol
Exact Mass364.04
IUPAC Name8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol
SMILESO=S1(=O)N=C(Nc2cc(F)c3[nH]ccc3c2)Nc2c(O)ccc(F)c21
InChIInChI=1S/C15H10F2N4O3S/c16-9-1-2-11(22)13-14(9)25(23,24)21-15(20-13)19-8-5-7-3-4-18-12(7)10(17)6-8/h1-6,18,22H,(H2,19,20,21)
InChIKeyOCXCBQVAXYDXLD-UHFFFAOYSA-N
XLogP2.73
TPSA106.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol?
The IUPAC name of 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol (CID 129229129) is 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol.
What is the SMILES notation for 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol?
The canonical SMILES for 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol is O=S1(=O)N=C(Nc2cc(F)c3[nH]ccc3c2)Nc2c(O)ccc(F)c21.
What is the InChIKey of 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol?
The InChIKey is OCXCBQVAXYDXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O3S/c16-9-1-2-11(22)13-14(9)25(23,24)21-15(20-13)19-8-5-7-3-4-18-12(7)10(17)6-8/h1-6,18,22H,(H2,19,20,21).
What are the key properties of 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol?
8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol has a molecular weight of 364.33 g/mol, XLogP of 2.73, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(7-fluoro-1H-indol-5-yl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-ol is sourced from PubChem (CID 129229129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).