4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid

C20H21N2O4S3+ — CID 90981986

IUPAC4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1c(C=CCc2nc3ccccc3s2)sc2c1OCC=C2
InChIInChI=1S/C20H20N2O4S3/c23-29(24,25)14-4-3-12-22-19(28-17-9-6-13-26-20(17)22)11-5-10-18-21-15-7-1-2-8-16(15)27-18/h1-2,5-9,11H,3-4,10,12-14H2/p+1
InChIKeyXWYRNMIFMPKSII-UHFFFAOYSA-O
MW449.60 g/mol
LogP3.97
Rot. Bonds8

About 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 90981986) has the molecular formula C20H21N2O4S3+ and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID90981986
Molecular FormulaC20H21N2O4S3+
Molecular Weight449.60 g/mol
Exact Mass449.07
IUPAC Name4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1c(C=CCc2nc3ccccc3s2)sc2c1OCC=C2
InChIInChI=1S/C20H20N2O4S3/c23-29(24,25)14-4-3-12-22-19(28-17-9-6-13-26-20(17)22)11-5-10-18-21-15-7-1-2-8-16(15)27-18/h1-2,5-9,11H,3-4,10,12-14H2/p+1
InChIKeyXWYRNMIFMPKSII-UHFFFAOYSA-O
XLogP3.97
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid with MolForge

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Related Compounds

2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol
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CID 90706695
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
5-(1,3-benzothiazol-2-yl)-N-ethylpent-3-en-1-amine
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acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
CID 143807230
3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 122546989
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
2-ethyl-1,3-benzothiazole
CID 123878265
2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopentyl)ethanol
CID 107186155

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 90981986) is 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid is O=S(=O)(O)CCCC[n+]1c(C=CCc2nc3ccccc3s2)sc2c1OCC=C2.
What is the InChIKey of 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is XWYRNMIFMPKSII-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2O4S3/c23-29(24,25)14-4-3-12-22-19(28-17-9-6-13-26-20(17)22)11-5-10-18-21-15-7-1-2-8-16(15)27-18/h1-2,5-9,11H,3-4,10,12-14H2/p+1.
What are the key properties of 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 449.60 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 90981986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).