6-iodo-4H-1,4-benzothiazin-3-one

C8H6INOS — CID 90281504

IUPAC6-iodo-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(I)cc2N1
InChIInChI=1S/C8H6INOS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKeyBPXVFAPSAJRFHT-UHFFFAOYSA-N
MW291.11 g/mol
LogP2.34
Rot. Bonds

About 6-iodo-4H-1,4-benzothiazin-3-one

6-iodo-4H-1,4-benzothiazin-3-one (PubChem CID 90281504) has the molecular formula C8H6INOS and a molecular weight of 291.11 g/mol. Its IUPAC name is 6-iodo-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-iodo-4H-1,4-benzothiazin-3-one
PubChem CID90281504
Molecular FormulaC8H6INOS
Molecular Weight291.11 g/mol
Exact Mass290.92
IUPAC Name6-iodo-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(I)cc2N1
InChIInChI=1S/C8H6INOS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKeyBPXVFAPSAJRFHT-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-iodo-4H-1,4-benzothiazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116932177
6-(2-aminoacetyl)-4H-1,4-benzothiazin-3-one
CID 82494432
6-[2-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 82476500
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
7-iodo-4H-[1,4]thiazino[3,2-b]quinolin-3-one
CID 138712725
6-[1-(dimethylamino)-2-hydroxyethyl]-4H-1,4-benzothiazin-3-one
CID 116857284

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-iodo-4H-1,4-benzothiazin-3-one (CID 90281504) is 6-iodo-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-iodo-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-iodo-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(I)cc2N1.
What is the InChIKey of 6-iodo-4H-1,4-benzothiazin-3-one?
The InChIKey is BPXVFAPSAJRFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INOS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11).
What are the key properties of 6-iodo-4H-1,4-benzothiazin-3-one?
6-iodo-4H-1,4-benzothiazin-3-one has a molecular weight of 291.11 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90281504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).