4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine

C9H11N3OS — CID 22736978

IUPAC4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine
SMILESCNc1ccc(OC)c2nc(N)sc12
InChIInChI=1S/C9H11N3OS/c1-11-5-3-4-6(13-2)7-8(5)14-9(10)12-7/h3-4,11H,1-2H3,(H2,10,12)
InChIKeyAIEHQDODVPXCMT-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.93
Rot. Bonds2

About 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine

4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine (PubChem CID 22736978) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine
PubChem CID22736978
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine
SMILESCNc1ccc(OC)c2nc(N)sc12
InChIInChI=1S/C9H11N3OS/c1-11-5-3-4-6(13-2)7-8(5)14-9(10)12-7/h3-4,11H,1-2H3,(H2,10,12)
InChIKeyAIEHQDODVPXCMT-UHFFFAOYSA-N
XLogP1.93
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine (CID 22736978) is 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine is CNc1ccc(OC)c2nc(N)sc12.
What is the InChIKey of 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine?
The InChIKey is AIEHQDODVPXCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-11-5-3-4-6(13-2)7-8(5)14-9(10)12-7/h3-4,11H,1-2H3,(H2,10,12).
What are the key properties of 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine?
4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine has a molecular weight of 209.27 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-N-methyl-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 22736978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).