2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine

C14H10F2N2OS2 — CID 114933049

IUPAC2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3c(F)cccc3F)sc2c1
InChIInChI=1S/C14H10F2N2OS2/c15-10-2-1-3-11(16)9(10)7-21(19)14-18-12-5-4-8(17)6-13(12)20-14/h1-6H,7,17H2
InChIKeyASFNSFTXEHSSTJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.46
Rot. Bonds3

About 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine

2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine (PubChem CID 114933049) has the molecular formula C14H10F2N2OS2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
PubChem CID114933049
Molecular FormulaC14H10F2N2OS2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3c(F)cccc3F)sc2c1
InChIInChI=1S/C14H10F2N2OS2/c15-10-2-1-3-11(16)9(10)7-21(19)14-18-12-5-4-8(17)6-13(12)20-14/h1-6H,7,17H2
InChIKeyASFNSFTXEHSSTJ-UHFFFAOYSA-N
XLogP3.46
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.46
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

2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 106869139
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653
2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine (CID 114933049) is 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(S(=O)Cc3c(F)cccc3F)sc2c1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
The InChIKey is ASFNSFTXEHSSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2OS2/c15-10-2-1-3-11(16)9(10)7-21(19)14-18-12-5-4-8(17)6-13(12)20-14/h1-6H,7,17H2.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine has a molecular weight of 324.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 114933049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).