3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C20H23N2O3S2+ — CID 59956009

IUPAC3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCN1CCCC1=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C20H22N2O3S2/c1-21-11-4-7-16(21)14-19-22(12-5-13-27(23,24)25)20-17-8-3-2-6-15(17)9-10-18(20)26-19/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3/p+1
InChIKeyVCOVWIRGQPYYIF-UHFFFAOYSA-O
MW403.55 g/mol
LogP3.69
Rot. Bonds5

About 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59956009) has the molecular formula C20H23N2O3S2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID59956009
Molecular FormulaC20H23N2O3S2+
Molecular Weight403.55 g/mol
Exact Mass403.11
IUPAC Name3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCN1CCCC1=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C20H22N2O3S2/c1-21-11-4-7-16(21)14-19-22(12-5-13-27(23,24)25)20-17-8-3-2-6-15(17)9-10-18(20)26-19/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3/p+1
InChIKeyVCOVWIRGQPYYIF-UHFFFAOYSA-O
XLogP3.69
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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-[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-[1-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]but-1-en-2-ylsulfanyl]acetic acid
CID 3109020
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-[(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-[[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-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 58654808
3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 72521774
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
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-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59055979
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 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 59956009) is 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is CN1CCCC1=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is VCOVWIRGQPYYIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O3S2/c1-21-11-4-7-16(21)14-19-22(12-5-13-27(23,24)25)20-17-8-3-2-6-15(17)9-10-18(20)26-19/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3/p+1.
What are the key properties of 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 403.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpyrrolidin-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59956009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).