(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one

C12H13NO2S — CID 176995744

IUPAC(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccccc2N1CCO
InChIInChI=1S/C12H13NO2S/c1-9(15)8-12-13(6-7-14)10-4-2-3-5-11(10)16-12/h2-5,8,14H,6-7H2,1H3/b12-8-
InChIKeyLNCHBTZRYWOMRL-WQLSENKSSA-N
MW235.31 g/mol
LogP2.02
Rot. Bonds3

About (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one

(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one (PubChem CID 176995744) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
PubChem CID176995744
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccccc2N1CCO
InChIInChI=1S/C12H13NO2S/c1-9(15)8-12-13(6-7-14)10-4-2-3-5-11(10)16-12/h2-5,8,14H,6-7H2,1H3/b12-8-
InChIKeyLNCHBTZRYWOMRL-WQLSENKSSA-N
XLogP2.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.02
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

(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626
(1Z)-1-[3-[(Z)-pent-2-en-3-yl]-1,3-benzothiazol-2-ylidene]propan-2-one
CID 15063154
(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70259902
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(4Z)-4-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]isochromene-1,3-dione
CID 91743952
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70260605
2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide
CID 170845963
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44817043
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one (CID 176995744) is (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one is CC(=O)/C=C1\Sc2ccccc2N1CCO.
What is the InChIKey of (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
The InChIKey is LNCHBTZRYWOMRL-WQLSENKSSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(15)8-12-13(6-7-14)10-4-2-3-5-11(10)16-12/h2-5,8,14H,6-7H2,1H3/b12-8-.
What are the key properties of (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one has a molecular weight of 235.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one is sourced from PubChem (CID 176995744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).