N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride

C16H17ClFN3S — CID 87302219

IUPACN-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCNc1ccc(-c2ccc3sc(NCCF)nc3c2)cc1.Cl
InChIInChI=1S/C16H16FN3S.ClH/c1-18-13-5-2-11(3-6-13)12-4-7-15-14(10-12)20-16(21-15)19-9-8-17;/h2-7,10,18H,8-9H2,1H3,(H,19,20);1H
InChIKeyXKKSNCHACIKPIX-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.81
Rot. Bonds5

About N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride

N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 87302219) has the molecular formula C16H17ClFN3S and a molecular weight of 337.85 g/mol. Its IUPAC name is N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID87302219
Molecular FormulaC16H17ClFN3S
Molecular Weight337.85 g/mol
Exact Mass337.08
IUPAC NameN-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCNc1ccc(-c2ccc3sc(NCCF)nc3c2)cc1.Cl
InChIInChI=1S/C16H16FN3S.ClH/c1-18-13-5-2-11(3-6-13)12-4-7-15-14(10-12)20-16(21-15)19-9-8-17;/h2-7,10,18H,8-9H2,1H3,(H,19,20);1H
InChIKeyXKKSNCHACIKPIX-UHFFFAOYSA-N
XLogP4.81
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-methylcarbamic acid
CID 123500857
ethane;5-N-ethyl-2-N-methyl-1,3-benzothiazole-2,5-diamine
CID 142222190
6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride
CID 157331783
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43566520
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
2-methyl-N-propyl-1,3-benzothiazol-5-amine
CID 82672114
5-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1,3-benzothiazol-2-amine
CID 106262047
N-[2-(2,4-dichlorophenyl)ethyl]-5-methyl-1,3-benzothiazol-2-amine
CID 43213712
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride (CID 87302219) is N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride is CNc1ccc(-c2ccc3sc(NCCF)nc3c2)cc1.Cl.
What is the InChIKey of N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is XKKSNCHACIKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S.ClH/c1-18-13-5-2-11(3-6-13)12-4-7-15-14(10-12)20-16(21-15)19-9-8-17;/h2-7,10,18H,8-9H2,1H3,(H,19,20);1H.
What are the key properties of N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride?
N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-5-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 87302219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).