N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine

C17H18N2O2S — CID 133390194

IUPACN-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc(COCCNc2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N2O2S/c1-20-14-6-4-5-13(11-14)12-21-10-9-18-17-19-15-7-2-3-8-16(15)22-17/h2-8,11H,9-10,12H2,1H3,(H,18,19)
InChIKeyZDPHUSGWZMGPFT-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.93
Rot. Bonds7

About N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine

N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 133390194) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine
PubChem CID133390194
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc(COCCNc2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N2O2S/c1-20-14-6-4-5-13(11-14)12-21-10-9-18-17-19-15-7-2-3-8-16(15)22-17/h2-8,11H,9-10,12H2,1H3,(H,18,19)
InChIKeyZDPHUSGWZMGPFT-UHFFFAOYSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzoxazol-2-amine
CID 133390192
N-[2-[(3-methoxyphenyl)methoxy]ethyl]quinazolin-4-amine
CID 133413555
6-fluoro-N-[(3-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 79143476
4-[2-[(3-methoxyphenyl)methoxy]ethylamino]quinoline-2-carbonitrile
CID 133390220
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982
N-[2-[(3-methoxyphenyl)methoxy]ethyl]pyrido[2,3-b]pyrazin-6-amine
CID 133390223
3-fluoro-N-[2-[(3-methoxyphenyl)methoxy]ethyl]aniline
CID 62565551
3-[2-[(3-methoxyphenyl)methoxy]ethylamino]pyrazine-2-carbonitrile
CID 133390217
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine (CID 133390194) is N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine is COc1cccc(COCCNc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZDPHUSGWZMGPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-20-14-6-4-5-13(11-14)12-21-10-9-18-17-19-15-7-2-3-8-16(15)22-17/h2-8,11H,9-10,12H2,1H3,(H,18,19).
What are the key properties of N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine?
N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 314.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 133390194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).