3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate

C19H20N2O3S2 — CID 58036089

IUPAC3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCc1ccc(-c2cnc(-c3cc[n+](CCCS(=O)(=O)[O-])cc3)s2)cc1C
InChIInChI=1S/C19H20N2O3S2/c1-14-4-5-17(12-15(14)2)18-13-20-19(25-18)16-6-9-21(10-7-16)8-3-11-26(22,23)24/h4-7,9-10,12-13H,3,8,11H2,1-2H3
InChIKeyKNBKGGXWQHLIBB-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.32
Rot. Bonds6

About 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate

3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 58036089) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
PubChem CID58036089
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCc1ccc(-c2cnc(-c3cc[n+](CCCS(=O)(=O)[O-])cc3)s2)cc1C
InChIInChI=1S/C19H20N2O3S2/c1-14-4-5-17(12-15(14)2)18-13-20-19(25-18)16-6-9-21(10-7-16)8-3-11-26(22,23)24/h4-7,9-10,12-13H,3,8,11H2,1-2H3
InChIKeyKNBKGGXWQHLIBB-UHFFFAOYSA-N
XLogP3.32
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate (CID 58036089) is 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate is Cc1ccc(-c2cnc(-c3cc[n+](CCCS(=O)(=O)[O-])cc3)s2)cc1C.
What is the InChIKey of 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is KNBKGGXWQHLIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-14-4-5-17(12-15(14)2)18-13-20-19(25-18)16-6-9-21(10-7-16)8-3-11-26(22,23)24/h4-7,9-10,12-13H,3,8,11H2,1-2H3.
What are the key properties of 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 388.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58036089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).