benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium

C24H23NO5S2 — CID 170838443

IUPACbenzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc(C=Cc2sc3ccccc3[n+]2C)cc1OC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C18H18NO2S.C6H6O3S/c1-19-14-6-4-5-7-17(14)22-18(19)11-9-13-8-10-15(20-2)16(12-13)21-3;7-10(8,9)6-4-2-1-3-5-6/h4-12H,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyQSMZEFIWJWSNQF-UHFFFAOYSA-M
MW469.58 g/mol
LogP4.50
Rot. Bonds5

About benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium

benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 170838443) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Namebenzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID170838443
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Namebenzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc(C=Cc2sc3ccccc3[n+]2C)cc1OC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C18H18NO2S.C6H6O3S/c1-19-14-6-4-5-7-17(14)22-18(19)11-9-13-8-10-15(20-2)16(12-13)21-3;7-10(8,9)6-4-2-1-3-5-6/h4-12H,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyQSMZEFIWJWSNQF-UHFFFAOYSA-M
XLogP4.50
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide
CID 171378726
benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 166450315
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
1,2-dimethoxy-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 149234765
(E)-2-(3,4-dimethoxyphenyl)-N-phenylethenesulfonamide
CID 1487582
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride
CID 70617496

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium (CID 170838443) is benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium is COc1ccc(C=Cc2sc3ccccc3[n+]2C)cc1OC.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is QSMZEFIWJWSNQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18NO2S.C6H6O3S/c1-19-14-6-4-5-7-17(14)22-18(19)11-9-13-8-10-15(20-2)16(12-13)21-3;7-10(8,9)6-4-2-1-3-5-6/h4-12H,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 469.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 170838443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).