2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine

C13H18N2O3S2 — CID 103411788

IUPAC2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
SMILESCOCCOCCCS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2O3S2/c1-17-6-7-18-5-2-8-20(16)13-15-11-4-3-10(14)9-12(11)19-13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyYZBYPLLIPUKBTE-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.04
Rot. Bonds8

About 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine

2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine (PubChem CID 103411788) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
PubChem CID103411788
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
SMILESCOCCOCCCS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2O3S2/c1-17-6-7-18-5-2-8-20(16)13-15-11-4-3-10(14)9-12(11)19-13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyYZBYPLLIPUKBTE-UHFFFAOYSA-N
XLogP2.04
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine
CID 103411789
N-(6-amino-1,3-benzothiazol-2-yl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288036
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 103182198
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486047
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole
CID 19094200

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine (CID 103411788) is 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine is COCCOCCCS(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine?
The InChIKey is YZBYPLLIPUKBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-17-6-7-18-5-2-8-20(16)13-15-11-4-3-10(14)9-12(11)19-13/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine?
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine has a molecular weight of 314.43 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 103411788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).