4-(1,3-benzothiazol-5-yl)but-3-enoic acid

C11H9NO2S — CID 170483700

IUPAC4-(1,3-benzothiazol-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc2scnc2c1
InChIInChI=1S/C11H9NO2S/c13-11(14)3-1-2-8-4-5-10-9(6-8)12-7-15-10/h1-2,4-7H,3H2,(H,13,14)
InChIKeySALQZMZYFSXFGN-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.78
Rot. Bonds3

About 4-(1,3-benzothiazol-5-yl)but-3-enoic acid

4-(1,3-benzothiazol-5-yl)but-3-enoic acid (PubChem CID 170483700) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-yl)but-3-enoic acid
PubChem CID170483700
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name4-(1,3-benzothiazol-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc2scnc2c1
InChIInChI=1S/C11H9NO2S/c13-11(14)3-1-2-8-4-5-10-9(6-8)12-7-15-10/h1-2,4-7H,3H2,(H,13,14)
InChIKeySALQZMZYFSXFGN-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(1,3-benzothiazol-5-yl)prop-2-en-1-amine
CID 117281993
4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483730
benzyl N-[3-(1,3-benzothiazol-5-yl)prop-2-enyl]carbamate
CID 169471752
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
4-(4-formyl-2-pyridinyl)but-3-enoic acid
CID 170483335
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
CID 102534267
3-(1,3-benzothiazol-6-yl)-N-methylprop-2-en-1-amine
CID 169473733
4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol
CID 170478464
6-(4-chlorobut-1-enyl)-1,3-benzothiazole
CID 170499284

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-yl)but-3-enoic acid?
The IUPAC name of 4-(1,3-benzothiazol-5-yl)but-3-enoic acid (CID 170483700) is 4-(1,3-benzothiazol-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-5-yl)but-3-enoic acid is O=C(O)CC=Cc1ccc2scnc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-5-yl)but-3-enoic acid?
The InChIKey is SALQZMZYFSXFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)3-1-2-8-4-5-10-9(6-8)12-7-15-10/h1-2,4-7H,3H2,(H,13,14).
What are the key properties of 4-(1,3-benzothiazol-5-yl)but-3-enoic acid?
4-(1,3-benzothiazol-5-yl)but-3-enoic acid has a molecular weight of 219.27 g/mol, XLogP of 2.78, 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-5-yl)but-3-enoic acid is sourced from PubChem (CID 170483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).