3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C19H21NO4S2 — CID 2828808

IUPAC3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCOC(C)=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H21NO4S2/c1-3-24-14(2)13-18-20(11-6-12-26(21,22)23)19-16-8-5-4-7-15(16)9-10-17(19)25-18/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyJEOWVCAFIZOTEB-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.67
Rot. Bonds7

About 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 2828808) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID2828808
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCOC(C)=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H21NO4S2/c1-3-24-14(2)13-18-20(11-6-12-26(21,22)23)19-16-8-5-4-7-15(16)9-10-17(19)25-18/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyJEOWVCAFIZOTEB-UHFFFAOYSA-N
XLogP3.67
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3109001
3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 4829236
3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 59809427
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
2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid
CID 3109020
3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate
CID 58805919
3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 177398827
3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
CID 20600367
3-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate
CID 4651495
3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine
CID 158489362
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-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 58792475

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 2828808) is 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCOC(C)=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is JEOWVCAFIZOTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-3-24-14(2)13-18-20(11-6-12-26(21,22)23)19-16-8-5-4-7-15(16)9-10-17(19)25-18/h4-5,7-10,13H,3,6,11-12H2,1-2H3.
What are the key properties of 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 391.51 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 2828808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).