3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid

C18H22N2O3S2 — CID 86261725

IUPAC3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2c(C)cc(C)cc2n1CC
InChIInChI=1S/C11H14N2S.C7H8O3S/c1-4-13-9-6-7(2)5-8(3)10(9)14-11(13)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,12H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/b12-11-;
InChIKeyKXGZLWOXDXVTFT-AFEZEDKISA-N
MW378.52 g/mol
LogP4.06
Rot. Bonds2

About 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid

3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (PubChem CID 86261725) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
PubChem CID86261725
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2c(C)cc(C)cc2n1CC
InChIInChI=1S/C11H14N2S.C7H8O3S/c1-4-13-9-6-7(2)5-8(3)10(9)14-11(13)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,12H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/b12-11-;
InChIKeyKXGZLWOXDXVTFT-AFEZEDKISA-N
XLogP4.06
TPSA83.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.06
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-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (CID 86261725) is 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2c(C)cc(C)cc2n1CC.
What is the InChIKey of 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The InChIKey is KXGZLWOXDXVTFT-AFEZEDKISA-N. The full InChI is InChI=1S/C11H14N2S.C7H8O3S/c1-4-13-9-6-7(2)5-8(3)10(9)14-11(13)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,12H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/b12-11-;.
What are the key properties of 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid has a molecular weight of 378.52 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86261725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).