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

C15H9BrClFN4OS — CID 129217395

IUPAC8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol
SMILESOc1cc(Cl)c(Br)c2c1N=C(Nc1cc(F)c3[nH]ccc3c1)NS2
InChIInChI=1S/C15H9BrClFN4OS/c16-11-8(17)5-10(23)13-14(11)24-22-15(21-13)20-7-3-6-1-2-19-12(6)9(18)4-7/h1-5,19,23H,(H2,20,21,22)
InChIKeySFEZMPYWRHHBOE-UHFFFAOYSA-N
MW427.69 g/mol
LogP5.14
Rot. Bonds1

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

8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol (PubChem CID 129217395) has the molecular formula C15H9BrClFN4OS and a molecular weight of 427.69 g/mol. Its IUPAC name is 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol.

Molecular Properties

Compound Name8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol
PubChem CID129217395
Molecular FormulaC15H9BrClFN4OS
Molecular Weight427.69 g/mol
Exact Mass425.94
IUPAC Name8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol
SMILESOc1cc(Cl)c(Br)c2c1N=C(Nc1cc(F)c3[nH]ccc3c1)NS2
InChIInChI=1S/C15H9BrClFN4OS/c16-11-8(17)5-10(23)13-14(11)24-22-15(21-13)20-7-3-6-1-2-19-12(6)9(18)4-7/h1-5,19,23H,(H2,20,21,22)
InChIKeySFEZMPYWRHHBOE-UHFFFAOYSA-N
XLogP5.14
TPSA72.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol?
The IUPAC name of 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol (CID 129217395) is 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol.
What is the SMILES notation for 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol?
The canonical SMILES for 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol is Oc1cc(Cl)c(Br)c2c1N=C(Nc1cc(F)c3[nH]ccc3c1)NS2.
What is the InChIKey of 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol?
The InChIKey is SFEZMPYWRHHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN4OS/c16-11-8(17)5-10(23)13-14(11)24-22-15(21-13)20-7-3-6-1-2-19-12(6)9(18)4-7/h1-5,19,23H,(H2,20,21,22).
What are the key properties of 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol?
8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol has a molecular weight of 427.69 g/mol, XLogP of 5.14, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-3-[(7-fluoro-1H-indol-5-yl)amino]-2H-1,2,4-benzothiadiazin-5-ol is sourced from PubChem (CID 129217395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).