6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid

C18H22N2O4S2 — CID 91623636

IUPAC6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2cc(OCC)ccc2n1CC
InChIInChI=1S/C11H14N2OS.C7H8O3S/c1-3-13-9-6-5-8(14-4-2)7-10(9)15-11(13)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,12H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/b12-11-;
InChIKeyALFASKAJYWAOOX-AFEZEDKISA-N
MW394.52 g/mol
LogP3.84
Rot. Bonds4

About 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid

6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (PubChem CID 91623636) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
PubChem CID91623636
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2cc(OCC)ccc2n1CC
InChIInChI=1S/C11H14N2OS.C7H8O3S/c1-3-13-9-6-5-8(14-4-2)7-10(9)15-11(13)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,12H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/b12-11-;
InChIKeyALFASKAJYWAOOX-AFEZEDKISA-N
XLogP3.84
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The IUPAC name of 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (CID 91623636) is 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The canonical SMILES for 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2cc(OCC)ccc2n1CC.
What is the InChIKey of 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The InChIKey is ALFASKAJYWAOOX-AFEZEDKISA-N. The full InChI is InChI=1S/C11H14N2OS.C7H8O3S/c1-3-13-9-6-5-8(14-4-2)7-10(9)15-11(13)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,12H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/b12-11-;.
What are the key properties of 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid has a molecular weight of 394.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 91623636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).