(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one

C21H15NO4S — CID 6200519

IUPAC(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C(Sc1ccccc1[N+](=O)[O-])=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15NO4S/c23-19(15-9-3-1-4-10-15)21(20(24)16-11-5-2-6-12-16)27-18-14-8-7-13-17(18)22(25)26/h1-14,23H/b21-19+
InChIKeyJVHHKHLZGMXHOP-XUTLUUPISA-N
MW377.42 g/mol
LogP5.50
Rot. Bonds6

About (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one

(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one (PubChem CID 6200519) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
PubChem CID6200519
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC Name(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C(Sc1ccccc1[N+](=O)[O-])=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15NO4S/c23-19(15-9-3-1-4-10-15)21(20(24)16-11-5-2-6-12-16)27-18-14-8-7-13-17(18)22(25)26/h1-14,23H/b21-19+
InChIKeyJVHHKHLZGMXHOP-XUTLUUPISA-N
XLogP5.50
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.42
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
CID 39920908
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-nitrobenzene
CID 134935038
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one (CID 6200519) is (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one is O=C(/C(Sc1ccccc1[N+](=O)[O-])=C(\O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
The InChIKey is JVHHKHLZGMXHOP-XUTLUUPISA-N. The full InChI is InChI=1S/C21H15NO4S/c23-19(15-9-3-1-4-10-15)21(20(24)16-11-5-2-6-12-16)27-18-14-8-7-13-17(18)22(25)26/h1-14,23H/b21-19+.
What are the key properties of (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one has a molecular weight of 377.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 6200519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).