1,3-benzothiazole;2-methylprop-2-enoic acid

C11H11NO2S — CID 174918318

IUPAC1,3-benzothiazole;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C4H6O2/c1-2-4-7-6(3-1)8-5-9-7;1-3(2)4(5)6/h1-5H;1H2,2H3,(H,5,6)
InChIKeyZMDQJOXXYHUFJW-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.94
Rot. Bonds1

About 1,3-benzothiazole;2-methylprop-2-enoic acid

1,3-benzothiazole;2-methylprop-2-enoic acid (PubChem CID 174918318) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1,3-benzothiazole;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1,3-benzothiazole;2-methylprop-2-enoic acid
PubChem CID174918318
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name1,3-benzothiazole;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C4H6O2/c1-2-4-7-6(3-1)8-5-9-7;1-3(2)4(5)6/h1-5H;1H2,2H3,(H,5,6)
InChIKeyZMDQJOXXYHUFJW-UHFFFAOYSA-N
XLogP2.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-benzothiazole;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazole;(Z)-but-2-enedioic acid
CID 162315554
octakis(1,3-benzothiazole);sulfane
CID 173324926
1,3-benzothiazole;trihydrochloride
CID 162189976
1,3-benzothiazole;zinc
CID 66588590
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;sulfuric acid
CID 174851582
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;sulfurous acid;hydrate
CID 70542963
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;formamide
CID 160548939

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;2-methylprop-2-enoic acid?
The IUPAC name of 1,3-benzothiazole;2-methylprop-2-enoic acid (CID 174918318) is 1,3-benzothiazole;2-methylprop-2-enoic acid.
What is the SMILES notation for 1,3-benzothiazole;2-methylprop-2-enoic acid?
The canonical SMILES for 1,3-benzothiazole;2-methylprop-2-enoic acid is C=C(C)C(=O)O.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;2-methylprop-2-enoic acid?
The InChIKey is ZMDQJOXXYHUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C4H6O2/c1-2-4-7-6(3-1)8-5-9-7;1-3(2)4(5)6/h1-5H;1H2,2H3,(H,5,6).
What are the key properties of 1,3-benzothiazole;2-methylprop-2-enoic acid?
1,3-benzothiazole;2-methylprop-2-enoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;2-methylprop-2-enoic acid is sourced from PubChem (CID 174918318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).