5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol

C16H15FN2OS — CID 63064121

IUPAC5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
SMILESCc1nc2ccc(NC(C)c3ccc(F)cc3O)cc2s1
InChIInChI=1S/C16H15FN2OS/c1-9(13-5-3-11(17)7-15(13)20)18-12-4-6-14-16(8-12)21-10(2)19-14/h3-9,18,20H,1-2H3
InChIKeyLYOCAZGAVAZDCS-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.62
Rot. Bonds3

About 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol

5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol (PubChem CID 63064121) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
PubChem CID63064121
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
SMILESCc1nc2ccc(NC(C)c3ccc(F)cc3O)cc2s1
InChIInChI=1S/C16H15FN2OS/c1-9(13-5-3-11(17)7-15(13)20)18-12-4-6-14-16(8-12)21-10(2)19-14/h3-9,18,20H,1-2H3
InChIKeyLYOCAZGAVAZDCS-UHFFFAOYSA-N
XLogP4.62
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Flutemetamol F-18
CID 15950376
Flutemetamol
CID 10107393
11C-PiB
CID 2826731
2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(4'-(Methylamino)phenyl)-6-hydroxybenzothiazole
CID 10171487
5-Amino-2-(1,3-benzothiazol-2-YL)phenol
CID 721102
4-Amino-2-(1,3-benzothiazol-2-yl)phenol
CID 738658
5-Fluoro-2-(3-hydroxyphenyl)benzothiazole
CID 404991
6-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 404998
5-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 405006
4-(6-Amino-benzothiazol-2-yl)-phenol
CID 762556
2-(3'-Iodo-4'-methylaminophenyl)-6-hydroxybenzothiazole
CID 10339843

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
The IUPAC name of 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol (CID 63064121) is 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
The canonical SMILES for 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol is Cc1nc2ccc(NC(C)c3ccc(F)cc3O)cc2s1.
What is the InChIKey of 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
The InChIKey is LYOCAZGAVAZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-9(13-5-3-11(17)7-15(13)20)18-12-4-6-14-16(8-12)21-10(2)19-14/h3-9,18,20H,1-2H3.
What are the key properties of 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol has a molecular weight of 302.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol is sourced from PubChem (CID 63064121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).