2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol

C13H18N4O3S — CID 136924400

IUPAC2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
SMILESO=S1(=O)N/C(=N/CCO)Nc2ccc(N3CCCC3)cc21
InChIInChI=1S/C13H18N4O3S/c18-8-5-14-13-15-11-4-3-10(17-6-1-2-7-17)9-12(11)21(19,20)16-13/h3-4,9,18H,1-2,5-8H2,(H2,14,15,16)
InChIKeyNSFVJECOGGYBNW-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.34
Rot. Bonds3

About 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol

2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol (PubChem CID 136924400) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol.

Molecular Properties

Compound Name2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
PubChem CID136924400
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
SMILESO=S1(=O)N/C(=N/CCO)Nc2ccc(N3CCCC3)cc21
InChIInChI=1S/C13H18N4O3S/c18-8-5-14-13-15-11-4-3-10(17-6-1-2-7-17)9-12(11)21(19,20)16-13/h3-4,9,18H,1-2,5-8H2,(H2,14,15,16)
InChIKeyNSFVJECOGGYBNW-UHFFFAOYSA-N
XLogP0.34
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol with MolForge

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Related Compounds

3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 141026574
7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135404744
6-(azocan-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 43586661
5-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 23363883
6-pyrrolidin-1-yl-1H-indole-2,3-dione
CID 39871032
(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359706
6-pyrrolidin-1-yl-3,4-dihydro-1H-quinazolin-2-one
CID 168515878
1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one
CID 70046448
3,3-dimethyl-7-pyrrolidin-1-yl-2,4-dihydro-1H-quinoxaline
CID 96599386
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 175743127
6-(azepan-1-yl)-3-(ethylamino)-1,3-dihydroindol-2-one
CID 43586559
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol?
The IUPAC name of 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol (CID 136924400) is 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol.
What is the SMILES notation for 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol?
The canonical SMILES for 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol is O=S1(=O)N/C(=N/CCO)Nc2ccc(N3CCCC3)cc21.
What is the InChIKey of 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol?
The InChIKey is NSFVJECOGGYBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-8-5-14-13-15-11-4-3-10(17-6-1-2-7-17)9-12(11)21(19,20)16-13/h3-4,9,18H,1-2,5-8H2,(H2,14,15,16).
What are the key properties of 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol?
2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol has a molecular weight of 310.38 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol is sourced from PubChem (CID 136924400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).