6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one

C19H17NO6S — CID 135469993

IUPAC6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3cccc(OC)c3)nc2c1
InChIInChI=1S/C19H17NO6S/c1-3-27(23,24)14-7-8-18-15(10-14)20-16(19(22)26-18)11-17(21)12-5-4-6-13(9-12)25-2/h4-11,21H,3H2,1-2H3/b17-11-
InChIKeyYCQUDSBRJBYOOI-BOPFTXTBSA-N
MW387.41 g/mol
LogP3.05
Rot. Bonds5

About 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one

6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one (PubChem CID 135469993) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
PubChem CID135469993
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3cccc(OC)c3)nc2c1
InChIInChI=1S/C19H17NO6S/c1-3-27(23,24)14-7-8-18-15(10-14)20-16(19(22)26-18)11-17(21)12-5-4-6-13(9-12)25-2/h4-11,21H,3H2,1-2H3/b17-11-
InChIKeyYCQUDSBRJBYOOI-BOPFTXTBSA-N
XLogP3.05
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135451186
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135473951
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3-[(Z)-2-(2,4-dimethoxyphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135637190
3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
CID 135930763
5-ethylsulfonyl-2-[(Z)-1-fluoro-2-phenylethenyl]-1,3-benzoxazole
CID 46912243
5-ethylsulfonyl-2-(1-fluoro-2-phenylethenyl)-1,3-benzoxazole
CID 75251707
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
5-ethylsulfonyl-2-naphthalen-1-yl-1,3-benzoxazole
CID 53238599
2-[2-hydroxy-2-(3-methoxyphenyl)ethenyl]-N-(4-methoxyphenyl)-3-oxo-4H-quinoxaline-6-carboxamide
CID 136727404
2-[2-hydroxy-2-(3-methoxyphenyl)ethenyl]phenol
CID 141465495

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one (CID 135469993) is 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one is CCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3cccc(OC)c3)nc2c1.
What is the InChIKey of 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
The InChIKey is YCQUDSBRJBYOOI-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-3-27(23,24)14-7-8-18-15(10-14)20-16(19(22)26-18)11-17(21)12-5-4-6-13(9-12)25-2/h4-11,21H,3H2,1-2H3/b17-11-.
What are the key properties of 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one?
6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one has a molecular weight of 387.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-3-[(Z)-2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135469993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).