3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid

C11H9NO3S — CID 131887333

IUPAC3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
SMILESCOc1ccc2nc(C=CC(=O)O)sc2c1
InChIInChI=1S/C11H9NO3S/c1-15-7-2-3-8-9(6-7)16-10(12-8)4-5-11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyGAKLBWMJWMSJOD-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.40
Rot. Bonds3

About 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid

3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid (PubChem CID 131887333) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
PubChem CID131887333
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
SMILESCOc1ccc2nc(C=CC(=O)O)sc2c1
InChIInChI=1S/C11H9NO3S/c1-15-7-2-3-8-9(6-7)16-10(12-8)4-5-11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyGAKLBWMJWMSJOD-UHFFFAOYSA-N
XLogP2.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 84632832
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
CID 170498190
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
3-(6-methoxyquinolin-2-yl)prop-2-enoic acid
CID 68678260
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid (CID 131887333) is 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid is COc1ccc2nc(C=CC(=O)O)sc2c1.
What is the InChIKey of 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid?
The InChIKey is GAKLBWMJWMSJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-15-7-2-3-8-9(6-7)16-10(12-8)4-5-11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid?
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid has a molecular weight of 235.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 131887333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).