4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile

C14H10N4OS2 — CID 63880653

IUPAC4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2nc3ccc(N)cc3s2)ccn1
InChIInChI=1S/C14H10N4OS2/c15-7-11-5-9(3-4-17-11)8-21(19)14-18-12-2-1-10(16)6-13(12)20-14/h1-6H,8,16H2
InChIKeyXTODCWHZVYOIHS-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.45
Rot. Bonds3

About 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile

4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile (PubChem CID 63880653) has the molecular formula C14H10N4OS2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
PubChem CID63880653
Molecular FormulaC14H10N4OS2
Molecular Weight314.40 g/mol
Exact Mass314.03
IUPAC Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2nc3ccc(N)cc3s2)ccn1
InChIInChI=1S/C14H10N4OS2/c15-7-11-5-9(3-4-17-11)8-21(19)14-18-12-2-1-10(16)6-13(12)20-14/h1-6H,8,16H2
InChIKeyXTODCWHZVYOIHS-UHFFFAOYSA-N
XLogP2.45
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63881039
4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880844
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691308
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 106869139
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 81207543
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
4-[(2,4-dimethylphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692091

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile (CID 63880653) is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CS(=O)c2nc3ccc(N)cc3s2)ccn1.
What is the InChIKey of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
The InChIKey is XTODCWHZVYOIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4OS2/c15-7-11-5-9(3-4-17-11)8-21(19)14-18-12-2-1-10(16)6-13(12)20-14/h1-6H,8,16H2.
What are the key properties of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile has a molecular weight of 314.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63880653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).