2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine

C12H16N2O3S2 — CID 65180674

IUPAC2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
SMILESCCOCCCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C12H16N2O3S2/c1-2-17-6-3-7-19(15,16)12-14-10-5-4-9(13)8-11(10)18-12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeySCULATAJYDWYHP-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.08
Rot. Bonds6

About 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine

2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine (PubChem CID 65180674) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
PubChem CID65180674
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
SMILESCCOCCCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C12H16N2O3S2/c1-2-17-6-3-7-19(15,16)12-14-10-5-4-9(13)8-11(10)18-12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeySCULATAJYDWYHP-UHFFFAOYSA-N
XLogP2.08
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.08
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-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 103182198
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 61369330
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708
2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
CID 61367237
2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367807
2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61368196

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine (CID 65180674) is 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine is CCOCCCS(=O)(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine?
The InChIKey is SCULATAJYDWYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-2-17-6-3-7-19(15,16)12-14-10-5-4-9(13)8-11(10)18-12/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine?
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine has a molecular weight of 300.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 65180674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).