4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol

C14H11FN2OS — CID 107803700

IUPAC4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol
SMILESOc1ccc(CNc2ccc3ncsc3c2)cc1F
InChIInChI=1S/C14H11FN2OS/c15-11-5-9(1-4-13(11)18)7-16-10-2-3-12-14(6-10)19-8-17-12/h1-6,8,16,18H,7H2
InChIKeyNGLLVEFELLZGEC-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.75
Rot. Bonds3

About 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol

4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol (PubChem CID 107803700) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol
PubChem CID107803700
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol
SMILESOc1ccc(CNc2ccc3ncsc3c2)cc1F
InChIInChI=1S/C14H11FN2OS/c15-11-5-9(1-4-13(11)18)7-16-10-2-3-12-14(6-10)19-8-17-12/h1-6,8,16,18H,7H2
InChIKeyNGLLVEFELLZGEC-UHFFFAOYSA-N
XLogP3.75
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
N-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804043
N-[(4-methoxy-3-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818846
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol
CID 86579946
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803867
2-fluoro-4-[(3-fluoro-5-methylanilino)methyl]phenol
CID 107685847
5-(1,3-benzothiazol-6-ylamino)pentan-1-ol
CID 103868012
N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804033

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol?
The IUPAC name of 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol (CID 107803700) is 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol.
What is the SMILES notation for 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol?
The canonical SMILES for 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol is Oc1ccc(CNc2ccc3ncsc3c2)cc1F.
What is the InChIKey of 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol?
The InChIKey is NGLLVEFELLZGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c15-11-5-9(1-4-13(11)18)7-16-10-2-3-12-14(6-10)19-8-17-12/h1-6,8,16,18H,7H2.
What are the key properties of 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol?
4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol has a molecular weight of 274.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol is sourced from PubChem (CID 107803700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).