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

C10H7NO2S — CID 83854400

IUPAC(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ncsc2c1
InChIInChI=1S/C10H7NO2S/c12-10(13)4-2-7-1-3-8-9(5-7)14-6-11-8/h1-6H,(H,12,13)/b4-2+
InChIKeyGWNBBDBCDWFPMF-DUXPYHPUSA-N
MW205.24 g/mol
LogP2.39
Rot. Bonds2

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

(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid (PubChem CID 83854400) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
PubChem CID83854400
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ncsc2c1
InChIInChI=1S/C10H7NO2S/c12-10(13)4-2-7-1-3-8-9(5-7)14-6-11-8/h1-6H,(H,12,13)/b4-2+
InChIKeyGWNBBDBCDWFPMF-DUXPYHPUSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.39
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

(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione
CID 73331494
1,3-benzothiazole;(Z)-but-2-enedioic acid
CID 162315554
(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
CID 82490854
4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol
CID 170478464
3-(1,3-benzothiazol-6-yl)-N-methylprop-2-en-1-amine
CID 169473733
6-(4-chlorobut-1-enyl)-1,3-benzothiazole
CID 170499284
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
4-(1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483700
1,3-benzothiazol-6-yl hydrogen carbonate
CID 91502581
N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 76617213
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid
CID 173278079

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid (CID 83854400) is (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2ncsc2c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid?
The InChIKey is GWNBBDBCDWFPMF-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H7NO2S/c12-10(13)4-2-7-1-3-8-9(5-7)14-6-11-8/h1-6H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid?
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid has a molecular weight of 205.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 83854400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).