2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide

C13H17N3O2S2 — CID 61486047

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
SMILESCCCCNC(=O)CS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3O2S2/c1-2-3-6-15-12(17)8-20(18)13-16-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,17)
InChIKeyIZYCDXAGTABKQB-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.90
Rot. Bonds6

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide (PubChem CID 61486047) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
PubChem CID61486047
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
SMILESCCCCNC(=O)CS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3O2S2/c1-2-3-6-15-12(17)8-20(18)13-16-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,17)
InChIKeyIZYCDXAGTABKQB-UHFFFAOYSA-N
XLogP1.90
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide (CID 61486047) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide is CCCCNC(=O)CS(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide?
The InChIKey is IZYCDXAGTABKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-3-6-15-12(17)8-20(18)13-16-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,17).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide has a molecular weight of 311.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide is sourced from PubChem (CID 61486047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).