N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine

C16H14F2N2S — CID 79130673

IUPACN-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCCc3cc(F)cc(F)c3)nc12
InChIInChI=1S/C16H14F2N2S/c1-10-3-2-4-14-15(10)20-16(21-14)19-6-5-11-7-12(17)9-13(18)8-11/h2-4,7-9H,5-6H2,1H3,(H,19,20)
InChIKeyUPOHFZWYDHKMLV-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.54
Rot. Bonds4

About N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine

N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 79130673) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
PubChem CID79130673
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NCCc3cc(F)cc(F)c3)nc12
InChIInChI=1S/C16H14F2N2S/c1-10-3-2-4-14-15(10)20-16(21-14)19-6-5-11-7-12(17)9-13(18)8-11/h2-4,7-9H,5-6H2,1H3,(H,19,20)
InChIKeyUPOHFZWYDHKMLV-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(2-methylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 79147292
4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79147368
3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 82192935
N-[2-[4-[(4,4-dimethyl-5H-1,3-thiazol-2-yl)amino]phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine
CID 58628055
N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79146680
N-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-4-methyl-1,3-benzothiazol-2-amine
CID 46879453
N-(2-ethylsulfinylethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 113494989
2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 63231503
N-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-2-amine
CID 78908944
N-(2-cyclohexylethyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146937
4-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906850
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43566520

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine (CID 79130673) is N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine is Cc1cccc2sc(NCCc3cc(F)cc(F)c3)nc12.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine?
The InChIKey is UPOHFZWYDHKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c1-10-3-2-4-14-15(10)20-16(21-14)19-6-5-11-7-12(17)9-13(18)8-11/h2-4,7-9H,5-6H2,1H3,(H,19,20).
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine?
N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 304.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79130673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).