4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid

C17H18N3O2S2+ — CID 56999169

IUPAC4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid
SMILESCc1sc2ccccc2[n+]1CCC/N=N/c1ccc(S(=O)O)cc1
InChIInChI=1S/C17H17N3O2S2/c1-13-20(16-5-2-3-6-17(16)23-13)12-4-11-18-19-14-7-9-15(10-8-14)24(21)22/h2-3,5-10H,4,11-12H2,1H3/p+1/b19-18+
InChIKeyVKROPDLURDVABZ-VHEBQXMUSA-O
MW360.48 g/mol
LogP4.25
Rot. Bonds6

About 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid

4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid (PubChem CID 56999169) has the molecular formula C17H18N3O2S2+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid
PubChem CID56999169
Molecular FormulaC17H18N3O2S2+
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC Name4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid
SMILESCc1sc2ccccc2[n+]1CCC/N=N/c1ccc(S(=O)O)cc1
InChIInChI=1S/C17H17N3O2S2/c1-13-20(16-5-2-3-6-17(16)23-13)12-4-11-18-19-14-7-9-15(10-8-14)24(21)22/h2-3,5-10H,4,11-12H2,1H3/p+1/b19-18+
InChIKeyVKROPDLURDVABZ-VHEBQXMUSA-O
XLogP4.25
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
CID 170900412
ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
CID 143781424
N,N-dimethyl-1-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]pyridin-1-ium-4-amine
CID 102531222
4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide
CID 23043499
N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
CID 20615902
3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)
CID 11319729
phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene
CID 59858272
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 797454
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid?
The IUPAC name of 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid (CID 56999169) is 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid.
What is the SMILES notation for 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid?
The canonical SMILES for 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid is Cc1sc2ccccc2[n+]1CCC/N=N/c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid?
The InChIKey is VKROPDLURDVABZ-VHEBQXMUSA-O. The full InChI is InChI=1S/C17H17N3O2S2/c1-13-20(16-5-2-3-6-17(16)23-13)12-4-11-18-19-14-7-9-15(10-8-14)24(21)22/h2-3,5-10H,4,11-12H2,1H3/p+1/b19-18+.
What are the key properties of 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid?
4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid has a molecular weight of 360.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid is sourced from PubChem (CID 56999169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).