3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile

C15H11N3OS2 — CID 61368824

IUPAC3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C15H11N3OS2/c16-8-10-2-1-3-11(6-10)9-21(19)15-18-13-5-4-12(17)7-14(13)20-15/h1-7H,9,17H2
InChIKeyOKIZMMVTAJMUKN-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.06
Rot. Bonds3

About 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile

3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile (PubChem CID 61368824) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
PubChem CID61368824
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C15H11N3OS2/c16-8-10-2-1-3-11(6-10)9-21(19)15-18-13-5-4-12(17)7-14(13)20-15/h1-7H,9,17H2
InChIKeyOKIZMMVTAJMUKN-UHFFFAOYSA-N
XLogP3.06
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile
CID 55176316
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 106869139
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile?
The IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile (CID 61368824) is 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile is N#Cc1cccc(CS(=O)c2nc3ccc(N)cc3s2)c1.
What is the InChIKey of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile?
The InChIKey is OKIZMMVTAJMUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS2/c16-8-10-2-1-3-11(6-10)9-21(19)15-18-13-5-4-12(17)7-14(13)20-15/h1-7H,9,17H2.
What are the key properties of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile?
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile has a molecular weight of 313.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 61368824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).