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

C15H13ClN4O3S — CID 129217246

IUPAC3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
SMILESCOc1cc(Cl)cc2c1NC(Nc1cccc(C#N)c1)=NS2(O)O
InChIInChI=1S/C15H13ClN4O3S/c1-23-12-6-10(16)7-13-14(12)19-15(20-24(13,21)22)18-11-4-2-3-9(5-11)8-17/h2-7,21-22H,1H3,(H2,18,19,20)
InChIKeyUVSIUAZFZHXJHZ-UHFFFAOYSA-N
MW364.81 g/mol
LogP4.14
Rot. Bonds2

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

3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile (PubChem CID 129217246) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
PubChem CID129217246
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
SMILESCOc1cc(Cl)cc2c1NC(Nc1cccc(C#N)c1)=NS2(O)O
InChIInChI=1S/C15H13ClN4O3S/c1-23-12-6-10(16)7-13-14(12)19-15(20-24(13,21)22)18-11-4-2-3-9(5-11)8-17/h2-7,21-22H,1H3,(H2,18,19,20)
InChIKeyUVSIUAZFZHXJHZ-UHFFFAOYSA-N
XLogP4.14
TPSA109.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
CID 129217351
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
N-(3-chloro-4-methoxyphenyl)-5-(3-cyanoanilino)pyrazine-2-carboxamide
CID 109293290
5-(3-chloro-4-methoxyanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109199613
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
4-(3-chloro-4-methoxyanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109221390
3-[(6,7-dimethoxy-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]benzonitrile
CID 82563886
3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
CID 164626054

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
The IUPAC name of 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile (CID 129217246) is 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
The canonical SMILES for 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile is COc1cc(Cl)cc2c1NC(Nc1cccc(C#N)c1)=NS2(O)O.
What is the InChIKey of 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
The InChIKey is UVSIUAZFZHXJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-23-12-6-10(16)7-13-14(12)19-15(20-24(13,21)22)18-11-4-2-3-9(5-11)8-17/h2-7,21-22H,1H3,(H2,18,19,20).
What are the key properties of 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile?
3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile has a molecular weight of 364.81 g/mol, XLogP of 4.14, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile is sourced from PubChem (CID 129217246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).