3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium

C21H31N2O3S2+ — CID 161007583

IUPAC3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium
SMILESC=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CC[NH+](CC)CC
InChIInChI=1S/C15H15NO3S2.C6H15N/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11;1-4-7(5-2)6-3/h2-3,5-8H,1,4,9-10H2,(H,17,18,19);4-6H2,1-3H3/p+1
InChIKeyTWSAHWXMNZGCJL-UHFFFAOYSA-O
MW423.62 g/mol
LogP3.43
Rot. Bonds7

About 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium

3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium (PubChem CID 161007583) has the molecular formula C21H31N2O3S2+ and a molecular weight of 423.62 g/mol. Its IUPAC name is 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium.

Molecular Properties

Compound Name3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium
PubChem CID161007583
Molecular FormulaC21H31N2O3S2+
Molecular Weight423.62 g/mol
Exact Mass423.18
IUPAC Name3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium
SMILESC=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CC[NH+](CC)CC
InChIInChI=1S/C15H15NO3S2.C6H15N/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11;1-4-7(5-2)6-3/h2-3,5-8H,1,4,9-10H2,(H,17,18,19);4-6H2,1-3H3/p+1
InChIKeyTWSAHWXMNZGCJL-UHFFFAOYSA-O
XLogP3.43
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 6912465
3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 54029736
3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 102068555
3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
CID 59938970
3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 73187219
3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54165102
2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate
CID 3118064
3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 59090497
3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 25251073
3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 10009018
1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol
CID 88953160

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium?
The IUPAC name of 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium (CID 161007583) is 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium.
What is the SMILES notation for 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium?
The canonical SMILES for 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium is C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CC[NH+](CC)CC.
What is the InChIKey of 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium?
The InChIKey is TWSAHWXMNZGCJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NO3S2.C6H15N/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11;1-4-7(5-2)6-3/h2-3,5-8H,1,4,9-10H2,(H,17,18,19);4-6H2,1-3H3/p+1.
What are the key properties of 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium?
3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium has a molecular weight of 423.62 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium is sourced from PubChem (CID 161007583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).