benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine

C23H18N2O3S2 — CID 18558743

IUPACbenzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine
SMILESNc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C17H13N2S.C6H6O3S/c18-17-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)19(15)17;7-10(8,9)6-4-2-1-3-5-6/h1-11H,18H2;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyVFJOZFNXKLCZBH-UHFFFAOYSA-M
MW434.54 g/mol
LogP4.48
Rot. Bonds2

About benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine

benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine (PubChem CID 18558743) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine.

Molecular Properties

Compound Namebenzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine
PubChem CID18558743
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Namebenzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine
SMILESNc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C17H13N2S.C6H6O3S/c18-17-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)19(15)17;7-10(8,9)6-4-2-1-3-5-6/h1-11H,18H2;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyVFJOZFNXKLCZBH-UHFFFAOYSA-M
XLogP4.48
TPSA87.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
The IUPAC name of benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine (CID 18558743) is benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine.
What is the SMILES notation for benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
The canonical SMILES for benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine is Nc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
The InChIKey is VFJOZFNXKLCZBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N2S.C6H6O3S/c18-17-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)19(15)17;7-10(8,9)6-4-2-1-3-5-6/h1-11H,18H2;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine?
benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine has a molecular weight of 434.54 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-phenyl-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-amine is sourced from PubChem (CID 18558743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).