2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline

C18H19FN2OS — CID 146640128

IUPAC2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline
SMILESCNc1ccc(-c2nc3ccc(OC(C)(C)C)cc3s2)cc1F
InChIInChI=1S/C18H19FN2OS/c1-18(2,3)22-12-6-8-15-16(10-12)23-17(21-15)11-5-7-14(20-4)13(19)9-11/h5-10,20H,1-4H3
InChIKeyXJHJLDJRPAURQS-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.32
Rot. Bonds3

About 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline

2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline (PubChem CID 146640128) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline
PubChem CID146640128
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline
SMILESCNc1ccc(-c2nc3ccc(OC(C)(C)C)cc3s2)cc1F
InChIInChI=1S/C18H19FN2OS/c1-18(2,3)22-12-6-8-15-16(10-12)23-17(21-15)11-5-7-14(20-4)13(19)9-11/h5-10,20H,1-4H3
InChIKeyXJHJLDJRPAURQS-UHFFFAOYSA-N
XLogP5.32
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335320
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
2-[3-[fluoro(methyl)boranyl]-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
CID 143210507
N-[2-[3-methyl-4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]hydroxylamine
CID 142943061
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpyrimidin-2-amine
CID 24804067
6-(1,1-difluoroethoxy)-1,3-benzothiazol-2-amine
CID 89211366
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
CID 159973950
CID 159973950
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 146335503
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline (CID 146640128) is 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline is CNc1ccc(-c2nc3ccc(OC(C)(C)C)cc3s2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline?
The InChIKey is XJHJLDJRPAURQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-18(2,3)22-12-6-8-15-16(10-12)23-17(21-15)11-5-7-14(20-4)13(19)9-11/h5-10,20H,1-4H3.
What are the key properties of 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline?
2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline has a molecular weight of 330.43 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 146640128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).