4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol

C15H12ClFN2OS — CID 107714756

IUPAC4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol
SMILESCC(Nc1c(Cl)ccc2scnc12)c1ccc(O)cc1F
InChIInChI=1S/C15H12ClFN2OS/c1-8(10-3-2-9(20)6-12(10)17)19-14-11(16)4-5-13-15(14)18-7-21-13/h2-8,19-20H,1H3
InChIKeyNICLMICBRIXSIS-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.97
Rot. Bonds3

About 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol

4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol (PubChem CID 107714756) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol
PubChem CID107714756
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol
SMILESCC(Nc1c(Cl)ccc2scnc12)c1ccc(O)cc1F
InChIInChI=1S/C15H12ClFN2OS/c1-8(10-3-2-9(20)6-12(10)17)19-14-11(16)4-5-13-15(14)18-7-21-13/h2-8,19-20H,1H3
InChIKeyNICLMICBRIXSIS-UHFFFAOYSA-N
XLogP4.97
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674787
4-[1-(3,4-dichloroanilino)ethyl]-3-fluorophenol
CID 107714548
3-fluoro-4-[1-(2,4,6-trichloroanilino)ethyl]phenol
CID 107714699
5-chloro-N-[1-(3-methylphenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43779325
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674854
4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol
CID 65473266
4-[1-(3,5-dichloroanilino)ethyl]-3-fluorophenol
CID 107714542
3-fluoro-4-[1-(2,4,5-trifluoroanilino)ethyl]phenol
CID 107715105
4-[1-(5-chloro-2-methylanilino)ethyl]-3-fluorophenol
CID 107714478
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol
CID 61262504
5-chloro-N-(3-methylbutyl)-1,3-benzothiazol-4-amine
CID 43674780
3-fluoro-4-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]phenol
CID 107715315

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol?
The IUPAC name of 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol (CID 107714756) is 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol.
What is the SMILES notation for 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol?
The canonical SMILES for 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol is CC(Nc1c(Cl)ccc2scnc12)c1ccc(O)cc1F.
What is the InChIKey of 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol?
The InChIKey is NICLMICBRIXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-8(10-3-2-9(20)6-12(10)17)19-14-11(16)4-5-13-15(14)18-7-21-13/h2-8,19-20H,1H3.
What are the key properties of 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol?
4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol has a molecular weight of 322.79 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol is sourced from PubChem (CID 107714756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).