1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one

C10H7NO2S — CID 51508743

IUPAC1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)c1nc2ccccc2s1
InChIInChI=1S/C10H7NO2S/c12-6-5-8(13)10-11-7-3-1-2-4-9(7)14-10/h1-6,12H
InChIKeyCSANFXYKSRVHBW-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.55
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one

1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one (PubChem CID 51508743) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
PubChem CID51508743
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)c1nc2ccccc2s1
InChIInChI=1S/C10H7NO2S/c12-6-5-8(13)10-11-7-3-1-2-4-9(7)14-10/h1-6,12H
InChIKeyCSANFXYKSRVHBW-UHFFFAOYSA-N
XLogP2.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 5341830
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
N'-(2-chloroacetyl)-1,3-benzothiazole-2-carbohydrazide
CID 166414706
2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid
CID 19966573
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
1,3-benzothiazol-2-yl-(2-fluorophenyl)methanone
CID 83393932
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one (CID 51508743) is 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one is O=C(C=CO)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one?
The InChIKey is CSANFXYKSRVHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c12-6-5-8(13)10-11-7-3-1-2-4-9(7)14-10/h1-6,12H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one?
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one has a molecular weight of 205.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 51508743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).