3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one

C18H14ClNO5S — CID 135403578

IUPAC3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one
SMILESCCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C18H14ClNO5S/c1-2-26(23,24)13-7-8-17-14(9-13)20-15(18(22)25-17)10-16(21)11-3-5-12(19)6-4-11/h3-10,21H,2H2,1H3/b16-10-
InChIKeyRAFPVRPRXSPLBH-YBEGLDIGSA-N
MW391.83 g/mol
LogP3.69
Rot. Bonds4

About 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one

3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one (PubChem CID 135403578) has the molecular formula C18H14ClNO5S and a molecular weight of 391.83 g/mol. Its IUPAC name is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one
PubChem CID135403578
Molecular FormulaC18H14ClNO5S
Molecular Weight391.83 g/mol
Exact Mass391.03
IUPAC Name3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one
SMILESCCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C18H14ClNO5S/c1-2-26(23,24)13-7-8-17-14(9-13)20-15(18(22)25-17)10-16(21)11-3-5-12(19)6-4-11/h3-10,21H,2H2,1H3/b16-10-
InChIKeyRAFPVRPRXSPLBH-YBEGLDIGSA-N
XLogP3.69
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one (CID 135403578) is 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one is CCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one?
The InChIKey is RAFPVRPRXSPLBH-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14ClNO5S/c1-2-26(23,24)13-7-8-17-14(9-13)20-15(18(22)25-17)10-16(21)11-3-5-12(19)6-4-11/h3-10,21H,2H2,1H3/b16-10-.
What are the key properties of 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one?
3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one has a molecular weight of 391.83 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-6-ethylsulfonyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 135403578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).