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

C16H18N2O3S2 — CID 86261727

IUPAC3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2ccccc2n1CC
InChIInChI=1S/C9H10N2S.C7H8O3S/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,10H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b10-9-;
InChIKeyJSSVVZYJFXHEIB-KVVVOXFISA-N
MW350.47 g/mol
LogP3.44
Rot. Bonds2

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

3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (PubChem CID 86261727) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
PubChem CID86261727
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2ccccc2n1CC
InChIInChI=1S/C9H10N2S.C7H8O3S/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,10H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b10-9-;
InChIKeyJSSVVZYJFXHEIB-KVVVOXFISA-N
XLogP3.44
TPSA83.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (CID 86261727) is 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2ccccc2n1CC.
What is the InChIKey of 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The InChIKey is JSSVVZYJFXHEIB-KVVVOXFISA-N. The full InChI is InChI=1S/C9H10N2S.C7H8O3S/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,10H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b10-9-;.
What are the key properties of 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid has a molecular weight of 350.47 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86261727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).