2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine

C15H13F2N3S — CID 63231503

IUPAC2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(NCCc3cc(F)cc(F)c3)sc2c1
InChIInChI=1S/C15H13F2N3S/c16-10-5-9(6-11(17)7-10)3-4-19-15-20-13-2-1-12(18)8-14(13)21-15/h1-2,5-8H,3-4,18H2,(H,19,20)
InChIKeyFOGLOJLOIFMVFS-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.81
Rot. Bonds4

About 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine

2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine (PubChem CID 63231503) has the molecular formula C15H13F2N3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
PubChem CID63231503
Molecular FormulaC15H13F2N3S
Molecular Weight305.35 g/mol
Exact Mass305.08
IUPAC Name2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(NCCc3cc(F)cc(F)c3)sc2c1
InChIInChI=1S/C15H13F2N3S/c16-10-5-9(6-11(17)7-10)3-4-19-15-20-13-2-1-12(18)8-14(13)21-15/h1-2,5-8H,3-4,18H2,(H,19,20)
InChIKeyFOGLOJLOIFMVFS-UHFFFAOYSA-N
XLogP3.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
CID 79130673
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43566520
2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
CID 82940537
2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate
CID 143137328
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine (CID 63231503) is 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine is Nc1ccc2nc(NCCc3cc(F)cc(F)c3)sc2c1.
What is the InChIKey of 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine?
The InChIKey is FOGLOJLOIFMVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3S/c16-10-5-9(6-11(17)7-10)3-4-19-15-20-13-2-1-12(18)8-14(13)21-15/h1-2,5-8H,3-4,18H2,(H,19,20).
What are the key properties of 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine?
2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine has a molecular weight of 305.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63231503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).