4-(1,3-benzothiazol-2-yl)but-2-enoic acid

C11H9NO2S — CID 79819074

IUPAC4-(1,3-benzothiazol-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCc1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-5,7H,6H2,(H,13,14)
InChIKeyVLSOYPSNSBZVAP-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.48
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)but-2-enoic acid

4-(1,3-benzothiazol-2-yl)but-2-enoic acid (PubChem CID 79819074) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)but-2-enoic acid
PubChem CID79819074
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name4-(1,3-benzothiazol-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCc1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-5,7H,6H2,(H,13,14)
InChIKeyVLSOYPSNSBZVAP-UHFFFAOYSA-N
XLogP2.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
CID 143807230
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
5-(1,3-benzothiazol-2-yl)-N-ethylpent-3-en-1-amine
CID 79818317
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
CID 134112094
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733
(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
CID 7670126
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)but-2-enoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)but-2-enoic acid (CID 79819074) is 4-(1,3-benzothiazol-2-yl)but-2-enoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)but-2-enoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)but-2-enoic acid is O=C(O)C=CCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)but-2-enoic acid?
The InChIKey is VLSOYPSNSBZVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-5,7H,6H2,(H,13,14).
What are the key properties of 4-(1,3-benzothiazol-2-yl)but-2-enoic acid?
4-(1,3-benzothiazol-2-yl)but-2-enoic acid has a molecular weight of 219.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)but-2-enoic acid is sourced from PubChem (CID 79819074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).