N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine

C18H12F3N3OS2 — CID 123896802

IUPACN-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESO=S(CC(F)(F)F)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C18H12F3N3OS2/c19-18(20,21)9-27(25)12-2-3-14-13(8-12)15(5-6-22-14)24-11-1-4-17-16(7-11)23-10-26-17/h1-8,10H,9H2,(H,22,24)
InChIKeyRGRLEEKKBJPSCL-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.26
Rot. Bonds4

About N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine

N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 123896802) has the molecular formula C18H12F3N3OS2 and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID123896802
Molecular FormulaC18H12F3N3OS2
Molecular Weight407.44 g/mol
Exact Mass407.04
IUPAC NameN-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESO=S(CC(F)(F)F)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C18H12F3N3OS2/c19-18(20,21)9-27(25)12-2-3-14-13(8-12)15(5-6-22-14)24-11-1-4-17-16(7-11)23-10-26-17/h1-8,10H,9H2,(H,22,24)
InChIKeyRGRLEEKKBJPSCL-UHFFFAOYSA-N
XLogP5.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123272248
N-(6-bromoquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 171618380
N-(1,3-benzothiazol-5-yl)-2-methylthieno[2,3-g]quinolin-8-amine
CID 156805035
2-amino-2-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonylacetamide
CID 71269681
N-(1,3-benzothiazol-5-yl)-2,3-dimethylthieno[2,3-g]quinolin-8-amine
CID 156804970
N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357
(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 118339845
N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine
CID 156575906
N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine
CID 165123386
N-(6-methylsulfanyl-7-propan-2-yloxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 169214269
N-(4-chlorophenyl)-6-methylsulfinylquinolin-4-amine
CID 118352001
8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one
CID 156804975

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine (CID 123896802) is N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine is O=S(CC(F)(F)F)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1.
What is the InChIKey of N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is RGRLEEKKBJPSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS2/c19-18(20,21)9-27(25)12-2-3-14-13(8-12)15(5-6-22-14)24-11-1-4-17-16(7-11)23-10-26-17/h1-8,10H,9H2,(H,22,24).
What are the key properties of N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 407.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 123896802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).