6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine

C12H16N2O3S2 — CID 79518809

IUPAC6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCCCS(C)(=O)=O)sc2c1
InChIInChI=1S/C12H16N2O3S2/c1-17-9-4-5-10-11(8-9)18-12(14-10)13-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyWYBRLVKKGMGJIR-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.15
Rot. Bonds6

About 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine

6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 79518809) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
PubChem CID79518809
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCCCS(C)(=O)=O)sc2c1
InChIInChI=1S/C12H16N2O3S2/c1-17-9-4-5-10-11(8-9)18-12(14-10)13-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyWYBRLVKKGMGJIR-UHFFFAOYSA-N
XLogP2.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79143888
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 106049337
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
N-tert-butyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetamide
CID 115356996
6-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106406315
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
6-methoxy-N-[2-(oxolan-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79518210
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine (CID 79518809) is 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine is COc1ccc2nc(NCCCS(C)(=O)=O)sc2c1.
What is the InChIKey of 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is WYBRLVKKGMGJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-17-9-4-5-10-11(8-9)18-12(14-10)13-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine?
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 300.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79518809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).