3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile

C14H11ClN4O3S — CID 129217351

IUPAC3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2=NS(O)(O)c3cc(Cl)cc(O)c3N2)c1
InChIInChI=1S/C14H11ClN4O3S/c15-9-5-11(20)13-12(6-9)23(21,22)19-14(18-13)17-10-3-1-2-8(4-10)7-16/h1-6,20-22H,(H2,17,18,19)
InChIKeyUNEYWXKILSXXTF-UHFFFAOYSA-N
MW350.79 g/mol
LogP3.84
Rot. Bonds1

About 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile

3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile (PubChem CID 129217351) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
PubChem CID129217351
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Name3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2=NS(O)(O)c3cc(Cl)cc(O)c3N2)c1
InChIInChI=1S/C14H11ClN4O3S/c15-9-5-11(20)13-12(6-9)23(21,22)19-14(18-13)17-10-3-1-2-8(4-10)7-16/h1-6,20-22H,(H2,17,18,19)
InChIKeyUNEYWXKILSXXTF-UHFFFAOYSA-N
XLogP3.84
TPSA120.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
CID 129217246
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide
CID 141150788
6-N-(3-chlorophenyl)-2-N-(3-cyanophenyl)pyridine-2,6-dicarboxamide
CID 109100844
3-chloro-N-[5-(3-cyanoanilino)-2-pyridinyl]benzamide
CID 113037181
3-chloro-4-(3-chloroanilino)benzonitrile
CID 63510074
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
1-(4-chloro-3-hydroxyphenyl)-3-(3-cyanophenyl)urea
CID 64789061
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
The IUPAC name of 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile (CID 129217351) is 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
The canonical SMILES for 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile is N#Cc1cccc(NC2=NS(O)(O)c3cc(Cl)cc(O)c3N2)c1.
What is the InChIKey of 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
The InChIKey is UNEYWXKILSXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c15-9-5-11(20)13-12(6-9)23(21,22)19-14(18-13)17-10-3-1-2-8(4-10)7-16/h1-6,20-22H,(H2,17,18,19).
What are the key properties of 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile has a molecular weight of 350.79 g/mol, XLogP of 3.84, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile is sourced from PubChem (CID 129217351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).