2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol

C10H12ClN3O3S — CID 135845265

IUPAC2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol
SMILESCC(CO)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C10H12ClN3O3S/c1-6(5-15)12-10-13-8-3-2-7(11)4-9(8)18(16,17)14-10/h2-4,6,15H,5H2,1H3,(H2,12,13,14)
InChIKeyNCZXGDLQSKSRKV-UHFFFAOYSA-N
MW289.74 g/mol
LogP0.78
Rot. Bonds2

About 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol

2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol (PubChem CID 135845265) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol.

Molecular Properties

Compound Name2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol
PubChem CID135845265
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol
SMILESCC(CO)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C10H12ClN3O3S/c1-6(5-15)12-10-13-8-3-2-7(11)4-9(8)18(16,17)14-10/h2-4,6,15H,5H2,1H3,(H2,12,13,14)
InChIKeyNCZXGDLQSKSRKV-UHFFFAOYSA-N
XLogP0.78
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol with MolForge

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Related Compounds

7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135845252
[1-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]cyclobutyl]methanol
CID 171526925
2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
CID 136924443
1,1-dioxo-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazine-7-carbonitrile
CID 135404306
6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135845260
7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 171526846
7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 135412921
7-chloro-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84632106
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
CID 135845295
2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
CID 136924400
N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-imine
CID 135400946
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol?
The IUPAC name of 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol (CID 135845265) is 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol.
What is the SMILES notation for 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol?
The canonical SMILES for 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol is CC(CO)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1.
What is the InChIKey of 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol?
The InChIKey is NCZXGDLQSKSRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c1-6(5-15)12-10-13-8-3-2-7(11)4-9(8)18(16,17)14-10/h2-4,6,15H,5H2,1H3,(H2,12,13,14).
What are the key properties of 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol?
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol has a molecular weight of 289.74 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol is sourced from PubChem (CID 135845265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).