1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one

C18H16N2O5S — CID 68964870

IUPAC1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(S(=O)(=O)CCO)cc1)c1nc2ccccc2o1
InChIInChI=1S/C18H16N2O5S/c21-11-12-26(23,24)14-7-5-13(6-8-14)19-10-9-16(22)18-20-15-3-1-2-4-17(15)25-18/h1-10,19,21H,11-12H2
InChIKeyZZIYJCRYFKXFBU-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.40
Rot. Bonds7

About 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one

1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one (PubChem CID 68964870) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one
PubChem CID68964870
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(S(=O)(=O)CCO)cc1)c1nc2ccccc2o1
InChIInChI=1S/C18H16N2O5S/c21-11-12-26(23,24)14-7-5-13(6-8-14)19-10-9-16(22)18-20-15-3-1-2-4-17(15)25-18/h1-10,19,21H,11-12H2
InChIKeyZZIYJCRYFKXFBU-UHFFFAOYSA-N
XLogP2.40
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175
(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
CID 26457725
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228
3-(1,3-benzoxazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110902173
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 74005289
3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55821968
4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 18528439
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-1-(1-benzofuran-2-yl)-3-(4-methylanilino)prop-2-en-1-one
CID 177371968

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one (CID 68964870) is 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one is O=C(C=CNc1ccc(S(=O)(=O)CCO)cc1)c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one?
The InChIKey is ZZIYJCRYFKXFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-11-12-26(23,24)14-7-5-13(6-8-14)19-10-9-16(22)18-20-15-3-1-2-4-17(15)25-18/h1-10,19,21H,11-12H2.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one?
1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one has a molecular weight of 372.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-en-1-one is sourced from PubChem (CID 68964870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).