N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine

C19H22N2OS — CID 11067378

IUPACN-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCc1c(CNc2nc3ccccc3s2)cccc1OCC(C)C
InChIInChI=1S/C19H22N2OS/c1-13(2)12-22-17-9-6-7-15(14(17)3)11-20-19-21-16-8-4-5-10-18(16)23-19/h4-10,13H,11-12H2,1-3H3,(H,20,21)
InChIKeyAQKGFIMSHACVNN-UHFFFAOYSA-N
MW326.47 g/mol
LogP5.25
Rot. Bonds6

About N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine

N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 11067378) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID11067378
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC NameN-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCc1c(CNc2nc3ccccc3s2)cccc1OCC(C)C
InChIInChI=1S/C19H22N2OS/c1-13(2)12-22-17-9-6-7-15(14(17)3)11-20-19-21-16-8-4-5-10-18(16)23-19/h4-10,13H,11-12H2,1-3H3,(H,20,21)
InChIKeyAQKGFIMSHACVNN-UHFFFAOYSA-N
XLogP5.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine (CID 11067378) is N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine is Cc1c(CNc2nc3ccccc3s2)cccc1OCC(C)C.
What is the InChIKey of N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is AQKGFIMSHACVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-13(2)12-22-17-9-6-7-15(14(17)3)11-20-19-21-16-8-4-5-10-18(16)23-19/h4-10,13H,11-12H2,1-3H3,(H,20,21).
What are the key properties of N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine?
N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 326.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 11067378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).