2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid

C12H12NO2S2+ — CID 3286691

IUPAC2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid
SMILESC=CC[n+]1c(SCC(=O)O)sc2ccccc21
InChIInChI=1S/C12H11NO2S2/c1-2-7-13-9-5-3-4-6-10(9)17-12(13)16-8-11(14)15/h2-6H,1,7-8H2/p+1
InChIKeyMXIZCMWCQJYAGI-UHFFFAOYSA-O
MW266.37 g/mol
LogP2.55
Rot. Bonds5

About 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid

2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid (PubChem CID 3286691) has the molecular formula C12H12NO2S2+ and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid
PubChem CID3286691
Molecular FormulaC12H12NO2S2+
Molecular Weight266.37 g/mol
Exact Mass266.03
IUPAC Name2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid
SMILESC=CC[n+]1c(SCC(=O)O)sc2ccccc21
InChIInChI=1S/C12H11NO2S2/c1-2-7-13-9-5-3-4-6-10(9)17-12(13)16-8-11(14)15/h2-6H,1,7-8H2/p+1
InChIKeyMXIZCMWCQJYAGI-UHFFFAOYSA-O
XLogP2.55
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 6944901
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium
CID 10764780
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide
CID 10812328
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
2-(5-phenylpyrimidin-2-yl)sulfanylacetic acid
CID 4104803
(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
CID 122222209
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
ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
CID 143781424
2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 22943166

Frequently Asked Questions

What is the IUPAC name of 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid (CID 3286691) is 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid is C=CC[n+]1c(SCC(=O)O)sc2ccccc21.
What is the InChIKey of 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid?
The InChIKey is MXIZCMWCQJYAGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11NO2S2/c1-2-7-13-9-5-3-4-6-10(9)17-12(13)16-8-11(14)15/h2-6H,1,7-8H2/p+1.
What are the key properties of 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid?
2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid has a molecular weight of 266.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 3286691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).