(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal

C18H15ClN2O5S — CID 2247642

IUPAC(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
SMILESO=C/C(=C/Nc1ccc(S(=O)(=O)CCO)cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C18H15ClN2O5S/c19-13-1-6-17-16(9-13)21-18(26-17)12(11-23)10-20-14-2-4-15(5-3-14)27(24,25)8-7-22/h1-6,9-11,20,22H,7-8H2/b12-10-
InChIKeyLNJHCCQLDOEINL-BENRWUELSA-N
MW406.85 g/mol
LogP2.90
Rot. Bonds7

About (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal (PubChem CID 2247642) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal.

Molecular Properties

Compound Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
PubChem CID2247642
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
SMILESO=C/C(=C/Nc1ccc(S(=O)(=O)CCO)cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C18H15ClN2O5S/c19-13-1-6-17-16(9-13)21-18(26-17)12(11-23)10-20-14-2-4-15(5-3-14)27(24,25)8-7-22/h1-6,9-11,20,22H,7-8H2/b12-10-
InChIKeyLNJHCCQLDOEINL-BENRWUELSA-N
XLogP2.90
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal?
The IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal (CID 2247642) is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal.
What is the SMILES notation for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal?
The canonical SMILES for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal is O=C/C(=C/Nc1ccc(S(=O)(=O)CCO)cc1)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal?
The InChIKey is LNJHCCQLDOEINL-BENRWUELSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c19-13-1-6-17-16(9-13)21-18(26-17)12(11-23)10-20-14-2-4-15(5-3-14)27(24,25)8-7-22/h1-6,9-11,20,22H,7-8H2/b12-10-.
What are the key properties of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal?
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal has a molecular weight of 406.85 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal is sourced from PubChem (CID 2247642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).