3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid

C18H22NO4S2+ — CID 6610596

IUPAC3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
SMILESCC[n+]1c(C)sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14NOS.C7H8O3S/c1-4-12-8(2)14-11-6-5-9(13-3)7-10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyRAPZVIBWDBUCCW-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.77
Rot. Bonds3

About 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid

3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid (PubChem CID 6610596) has the molecular formula C18H22NO4S2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
PubChem CID6610596
Molecular FormulaC18H22NO4S2+
Molecular Weight380.51 g/mol
Exact Mass380.10
IUPAC Name3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
SMILESCC[n+]1c(C)sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14NOS.C7H8O3S/c1-4-12-8(2)14-11-6-5-9(13-3)7-10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyRAPZVIBWDBUCCW-UHFFFAOYSA-N
XLogP3.77
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
CID 11957310
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 793048
3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid
CID 123860430
3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
CID 171672440
4-methylbenzenesulfonic acid
CID 157221593
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
CID 88704097
[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate
CID 68879317
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid?
The IUPAC name of 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid (CID 6610596) is 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid is CC[n+]1c(C)sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid?
The InChIKey is RAPZVIBWDBUCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NOS.C7H8O3S/c1-4-12-8(2)14-11-6-5-9(13-3)7-10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid?
3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid has a molecular weight of 380.51 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 6610596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).