4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile

C16H14ClN3S — CID 102668620

IUPAC4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CN2CCSc3ccc(N)cc32)c(Cl)c1
InChIInChI=1S/C16H14ClN3S/c17-14-7-11(9-18)1-2-12(14)10-20-5-6-21-16-4-3-13(19)8-15(16)20/h1-4,7-8H,5-6,10,19H2
InChIKeyIRIMZPYEJULILE-UHFFFAOYSA-N
MW315.83 g/mol
LogP3.91
Rot. Bonds2

About 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile

4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile (PubChem CID 102668620) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile
PubChem CID102668620
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CN2CCSc3ccc(N)cc32)c(Cl)c1
InChIInChI=1S/C16H14ClN3S/c17-14-7-11(9-18)1-2-12(14)10-20-5-6-21-16-4-3-13(19)8-15(16)20/h1-4,7-8H,5-6,10,19H2
InChIKeyIRIMZPYEJULILE-UHFFFAOYSA-N
XLogP3.91
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 62197019
4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 103038305
4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905540
4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61495698
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217
4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104792433
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide
CID 54905395
4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104798338
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626
4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905258

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile (CID 102668620) is 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile is N#Cc1ccc(CN2CCSc3ccc(N)cc32)c(Cl)c1.
What is the InChIKey of 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile?
The InChIKey is IRIMZPYEJULILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-14-7-11(9-18)1-2-12(14)10-20-5-6-21-16-4-3-13(19)8-15(16)20/h1-4,7-8H,5-6,10,19H2.
What are the key properties of 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile?
4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile has a molecular weight of 315.83 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).