2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol

C17H16F2N2OS — CID 110897730

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
SMILESCN(Cc1nc2ccccc2s1)CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2OS/c1-21(9-15(22)11-6-7-12(18)13(19)8-11)10-17-20-14-4-2-3-5-16(14)23-17/h2-8,15,22H,9-10H2,1H3
InChIKeyXWEGFEYXPBSPEJ-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.74
Rot. Bonds5

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol (PubChem CID 110897730) has the molecular formula C17H16F2N2OS and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
PubChem CID110897730
Molecular FormulaC17H16F2N2OS
Molecular Weight334.39 g/mol
Exact Mass334.10
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
SMILESCN(Cc1nc2ccccc2s1)CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2OS/c1-21(9-15(22)11-6-7-12(18)13(19)8-11)10-17-20-14-4-2-3-5-16(14)23-17/h2-8,15,22H,9-10H2,1H3
InChIKeyXWEGFEYXPBSPEJ-UHFFFAOYSA-N
XLogP3.74
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol
CID 95628605
2-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-fluorophenyl)ethanol
CID 66460480
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol
CID 110019544
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 26372211
4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 18154497
1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 74626402
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol (CID 110897730) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol is CN(Cc1nc2ccccc2s1)CC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol?
The InChIKey is XWEGFEYXPBSPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2OS/c1-21(9-15(22)11-6-7-12(18)13(19)8-11)10-17-20-14-4-2-3-5-16(14)23-17/h2-8,15,22H,9-10H2,1H3.
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol has a molecular weight of 334.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 110897730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).