2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide

C20H18N4O3S2 — CID 41246315

IUPAC2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCCOc3ccc(-c4ccccc4)nn3)cc2s1
InChIInChI=1S/C20H18N4O3S2/c1-14-22-18-8-7-16(13-19(18)28-14)29(25,26)21-11-12-27-20-10-9-17(23-24-20)15-5-3-2-4-6-15/h2-10,13,21H,11-12H2,1H3
InChIKeyJUFNTJQHPFLSLR-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.42
Rot. Bonds7

About 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide

2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 41246315) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID41246315
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NCCOc3ccc(-c4ccccc4)nn3)cc2s1
InChIInChI=1S/C20H18N4O3S2/c1-14-22-18-8-7-16(13-19(18)28-14)29(25,26)21-11-12-27-20-10-9-17(23-24-20)15-5-3-2-4-6-15/h2-10,13,21H,11-12H2,1H3
InChIKeyJUFNTJQHPFLSLR-UHFFFAOYSA-N
XLogP3.42
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide (CID 41246315) is 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)NCCOc3ccc(-c4ccccc4)nn3)cc2s1.
What is the InChIKey of 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JUFNTJQHPFLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-14-22-18-8-7-16(13-19(18)28-14)29(25,26)21-11-12-27-20-10-9-17(23-24-20)15-5-3-2-4-6-15/h2-10,13,21H,11-12H2,1H3.
What are the key properties of 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide?
2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 426.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 41246315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).