2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid

C20H22NO5S3+ — CID 3109020

IUPAC2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid
SMILESCCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)SCC(=O)O
InChIInChI=1S/C20H21NO5S3/c1-2-15(27-13-19(22)23)12-18-21(10-5-11-29(24,25)26)20-16-7-4-3-6-14(16)8-9-17(20)28-18/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H-,22,23,24,25,26)/p+1
InChIKeyWKAJEMPMELIQSU-UHFFFAOYSA-O
MW452.60 g/mol
LogP4.19
Rot. Bonds9

About 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid

2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid (PubChem CID 3109020) has the molecular formula C20H22NO5S3+ and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid
PubChem CID3109020
Molecular FormulaC20H22NO5S3+
Molecular Weight452.60 g/mol
Exact Mass452.07
IUPAC Name2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid
SMILESCCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)SCC(=O)O
InChIInChI=1S/C20H21NO5S3/c1-2-15(27-13-19(22)23)12-18-21(10-5-11-29(24,25)26)20-16-7-4-3-6-14(16)8-9-17(20)28-18/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H-,22,23,24,25,26)/p+1
InChIKeyWKAJEMPMELIQSU-UHFFFAOYSA-O
XLogP4.19
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 14344591
3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 59956009
3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 59104893
3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 135453466
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
4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 15766194
3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 59062129
3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 2828808
3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 2793281
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-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72595228

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid?
The IUPAC name of 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid (CID 3109020) is 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid.
What is the SMILES notation for 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid?
The canonical SMILES for 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid is CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)SCC(=O)O.
What is the InChIKey of 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid?
The InChIKey is WKAJEMPMELIQSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21NO5S3/c1-2-15(27-13-19(22)23)12-18-21(10-5-11-29(24,25)26)20-16-7-4-3-6-14(16)8-9-17(20)28-18/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H-,22,23,24,25,26)/p+1.
What are the key properties of 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid?
2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid has a molecular weight of 452.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid is sourced from PubChem (CID 3109020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).