2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate

C20H26N2O5S2 — CID 91334389

IUPAC2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate
SMILESCCCOCCOS(C)(=O)=O.CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C14H12N2OS.C6H14O4S/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14;1-3-4-9-5-6-10-11(2,7)8/h2-8,15,17H,1H3;3-6H2,1-2H3
InChIKeyZIJRPBFAOWJKKI-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.10
Rot. Bonds8

About 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate

2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate (PubChem CID 91334389) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate
PubChem CID91334389
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate
SMILESCCCOCCOS(C)(=O)=O.CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C14H12N2OS.C6H14O4S/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14;1-3-4-9-5-6-10-11(2,7)8/h2-8,15,17H,1H3;3-6H2,1-2H3
InChIKeyZIJRPBFAOWJKKI-UHFFFAOYSA-N
XLogP4.10
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate?
The IUPAC name of 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate (CID 91334389) is 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate.
What is the SMILES notation for 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate?
The canonical SMILES for 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate is CCCOCCOS(C)(=O)=O.CNc1ccc(-c2nc3ccc(O)cc3s2)cc1.
What is the InChIKey of 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate?
The InChIKey is ZIJRPBFAOWJKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS.C6H14O4S/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14;1-3-4-9-5-6-10-11(2,7)8/h2-8,15,17H,1H3;3-6H2,1-2H3.
What are the key properties of 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate?
2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate has a molecular weight of 438.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate is sourced from PubChem (CID 91334389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).