4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol

C13H9ClFN3OS — CID 107685822

IUPAC4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol
SMILESOc1ccc(CNc2c(Cl)ccc3nsnc23)cc1F
InChIInChI=1S/C13H9ClFN3OS/c14-8-2-3-10-13(18-20-17-10)12(8)16-6-7-1-4-11(19)9(15)5-7/h1-5,16,19H,6H2
InChIKeyXQTXJCVKUVEUSR-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.80
Rot. Bonds3

About 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol

4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol (PubChem CID 107685822) has the molecular formula C13H9ClFN3OS and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol
PubChem CID107685822
Molecular FormulaC13H9ClFN3OS
Molecular Weight309.75 g/mol
Exact Mass309.01
IUPAC Name4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol
SMILESOc1ccc(CNc2c(Cl)ccc3nsnc23)cc1F
InChIInChI=1S/C13H9ClFN3OS/c14-8-2-3-10-13(18-20-17-10)12(8)16-6-7-1-4-11(19)9(15)5-7/h1-5,16,19H,6H2
InChIKeyXQTXJCVKUVEUSR-UHFFFAOYSA-N
XLogP3.80
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol
CID 65474238
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65474641
5-chloro-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazol-4-amine
CID 65475995
5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 66397296
5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740906
3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
CID 43740960
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 168583120
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-fluoro-2-hydroxybenzamide
CID 115299138
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
CID 113326361
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,6-difluorobenzene-1,4-diamine
CID 65475234
4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol?
The IUPAC name of 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol (CID 107685822) is 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol is Oc1ccc(CNc2c(Cl)ccc3nsnc23)cc1F.
What is the InChIKey of 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol?
The InChIKey is XQTXJCVKUVEUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3OS/c14-8-2-3-10-13(18-20-17-10)12(8)16-6-7-1-4-11(19)9(15)5-7/h1-5,16,19H,6H2.
What are the key properties of 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol?
4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol has a molecular weight of 309.75 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-2-fluorophenol is sourced from PubChem (CID 107685822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).