3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid

C14H9NO3S — CID 4961866

IUPAC3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C14H9NO3S/c16-13(17)8-6-9-5-7-11(18-9)14-15-10-3-1-2-4-12(10)19-14/h1-8H,(H,16,17)
InChIKeyUZOULHXGHWZJSM-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.65
Rot. Bonds3

About 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid

3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid (PubChem CID 4961866) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
PubChem CID4961866
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C14H9NO3S/c16-13(17)8-6-9-5-7-11(18-9)14-15-10-3-1-2-4-12(10)19-14/h1-8H,(H,16,17)
InChIKeyUZOULHXGHWZJSM-UHFFFAOYSA-N
XLogP3.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.65
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

3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905861
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602799
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
CID 79323792
(E)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366605
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3887887
(Z)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 943829
(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9447818
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]ethanamine
CID 170888031
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid (CID 4961866) is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid?
The InChIKey is UZOULHXGHWZJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-13(17)8-6-9-5-7-11(18-9)14-15-10-3-1-2-4-12(10)19-14/h1-8H,(H,16,17).
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid?
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid has a molecular weight of 271.30 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 4961866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).