3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid

C19H24N2O4S2 — CID 86261755

IUPAC3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2cc(C)c(C)cc2n1CCOC
InChIInChI=1S/C12H16N2OS.C7H8O3S/c1-8-6-10-11(7-9(8)2)16-12(13)14(10)4-5-15-3;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,13H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/b13-12-;
InChIKeyRBTFTCUVVPEREB-USGGBSEESA-N
MW408.55 g/mol
LogP3.69
Rot. Bonds4

About 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid

3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (PubChem CID 86261755) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
PubChem CID86261755
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2cc(C)c(C)cc2n1CCOC
InChIInChI=1S/C12H16N2OS.C7H8O3S/c1-8-6-10-11(7-9(8)2)16-12(13)14(10)4-5-15-3;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,13H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/b13-12-;
InChIKeyRBTFTCUVVPEREB-USGGBSEESA-N
XLogP3.69
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.69
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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Related Compounds

3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine
CID 52992053
(NZ)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937336
6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 91623636
3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 86261727
3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 86261725
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004554
(NZ)-4-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937557
(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004542
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849518
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41342748
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid (CID 86261755) is 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[H]/N=c1\sc2cc(C)c(C)cc2n1CCOC.
What is the InChIKey of 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
The InChIKey is RBTFTCUVVPEREB-USGGBSEESA-N. The full InChI is InChI=1S/C12H16N2OS.C7H8O3S/c1-8-6-10-11(7-9(8)2)16-12(13)14(10)4-5-15-3;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,13H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/b13-12-;.
What are the key properties of 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid?
3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid has a molecular weight of 408.55 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86261755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).