5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine

C11H13BrN2OS2 — CID 113487887

IUPAC5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
SMILESCS(=O)CCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H13BrN2OS2/c1-17(15)6-2-5-13-11-14-9-7-8(12)3-4-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyDMFPPRREOURGNJ-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.24
Rot. Bonds5

About 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine

5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 113487887) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
PubChem CID113487887
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC Name5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
SMILESCS(=O)CCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H13BrN2OS2/c1-17(15)6-2-5-13-11-14-9-7-8(12)3-4-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyDMFPPRREOURGNJ-UHFFFAOYSA-N
XLogP3.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine (CID 113487887) is 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine is CS(=O)CCCNc1nc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is DMFPPRREOURGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS2/c1-17(15)6-2-5-13-11-14-9-7-8(12)3-4-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 333.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 113487887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).