2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine

C13H18N2O4S2 — CID 103182198

IUPAC2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
SMILESCOCCCOCCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2O4S2/c1-18-5-2-6-19-7-8-21(16,17)13-15-11-4-3-10(14)9-12(11)20-13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyFPRNXNXEYFUSFQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.71
Rot. Bonds8

About 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine

2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine (PubChem CID 103182198) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
PubChem CID103182198
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
SMILESCOCCCOCCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2O4S2/c1-18-5-2-6-19-7-8-21(16,17)13-15-11-4-3-10(14)9-12(11)20-13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyFPRNXNXEYFUSFQ-UHFFFAOYSA-N
XLogP1.71
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid
CID 162569
2-(Allylsulfonyl)benzothiazole
CID 701066
2-(Methylsulfonyl)benzothiazole
CID 242777
2-Methyl-1,3-benzothiazol-6-amine
CID 762831
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
Aminozolamide
CID 93505
Methyl 2-(6-aminobenzothiazol-2-ylthio)acetate
CID 760825
2-(Ethanesulfonyl)-1,3-benzothiazole
CID 17428
N-(Propan-2-yl)-1,3-benzothiazole-2-sulfonamide
CID 45060
6-Pentafluorobenzenesulfonylamino-benzothiazole-2-sulfonic acid amide
CID 10647590
6-(Nonafluorobutane-1-sulfonylamino)-benzothiazole-2-sulfonic acid amide
CID 10649387
6-Trifluoromethanesulfonylamino-benzothiazole-2-sulfonic acid amide
CID 10666283

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine (CID 103182198) is 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine is COCCCOCCS(=O)(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine?
The InChIKey is FPRNXNXEYFUSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-18-5-2-6-19-7-8-21(16,17)13-15-11-4-3-10(14)9-12(11)20-13/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine?
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine has a molecular weight of 330.43 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 103182198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).