N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C11H9ClF3N3S — CID 140893601

IUPACN-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NC3CN(Cl)C3)nc2c1
InChIInChI=1S/C11H9ClF3N3S/c12-18-4-7(5-18)16-10-17-8-3-6(11(13,14)15)1-2-9(8)19-10/h1-3,7H,4-5H2,(H,16,17)
InChIKeyDRZKQQZVYZUILF-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.57
Rot. Bonds2

About N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 140893601) has the molecular formula C11H9ClF3N3S and a molecular weight of 307.73 g/mol. Its IUPAC name is N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID140893601
Molecular FormulaC11H9ClF3N3S
Molecular Weight307.73 g/mol
Exact Mass307.02
IUPAC NameN-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NC3CN(Cl)C3)nc2c1
InChIInChI=1S/C11H9ClF3N3S/c12-18-4-7(5-18)16-10-17-8-3-6(11(13,14)15)1-2-9(8)19-10/h1-3,7H,4-5H2,(H,16,17)
InChIKeyDRZKQQZVYZUILF-UHFFFAOYSA-N
XLogP3.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 104576581
N-(3-methylsulfanylcyclopentyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 103704136
N-(2,3-dimethylcyclopentyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 64922635
(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone
CID 133316892
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454
N-piperidin-4-yl-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 164533286
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 61024765
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 107414302
2-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-1-ol
CID 133367327
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 140893601) is N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is FC(F)(F)c1ccc2sc(NC3CN(Cl)C3)nc2c1.
What is the InChIKey of N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is DRZKQQZVYZUILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3S/c12-18-4-7(5-18)16-10-17-8-3-6(11(13,14)15)1-2-9(8)19-10/h1-3,7H,4-5H2,(H,16,17).
What are the key properties of N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 307.73 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 140893601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).