(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one

C17H11NO4S — CID 164685911

IUPAC(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one
SMILESO=C1C=C/C(=C(\Sc2ccc([N+](=O)[O-])cc2)c2ccccc2)O1
InChIInChI=1S/C17H11NO4S/c19-16-11-10-15(22-16)17(12-4-2-1-3-5-12)23-14-8-6-13(7-9-14)18(20)21/h1-11H/b17-15+
InChIKeyNWULQWGVJKJJDU-BMRADRMJSA-N
MW325.35 g/mol
LogP4.17
Rot. Bonds4

About (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one

(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one (PubChem CID 164685911) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one
PubChem CID164685911
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one
SMILESO=C1C=C/C(=C(\Sc2ccc([N+](=O)[O-])cc2)c2ccccc2)O1
InChIInChI=1S/C17H11NO4S/c19-16-11-10-15(22-16)17(12-4-2-1-3-5-12)23-14-8-6-13(7-9-14)18(20)21/h1-11H/b17-15+
InChIKeyNWULQWGVJKJJDU-BMRADRMJSA-N
XLogP4.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
5-[Bis(3-nitrophenyl)methylidene]furan-2-one
CID 172450699
5-[Bis(4-nitrophenyl)methylidene]furan-2-one
CID 172458769
S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
CID 24938529
5-(4-Nitrophenyl)sulfanyl-6-phenylpyran-2-one
CID 11727102
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 134869623
(Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
CID 134869832
2-(2-fluorophenyl)sulfanylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794863
2-(2-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852723
2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852724
(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
CID 9031226

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one?
The IUPAC name of (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one (CID 164685911) is (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one.
What is the SMILES notation for (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one?
The canonical SMILES for (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one is O=C1C=C/C(=C(\Sc2ccc([N+](=O)[O-])cc2)c2ccccc2)O1.
What is the InChIKey of (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one?
The InChIKey is NWULQWGVJKJJDU-BMRADRMJSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-16-11-10-15(22-16)17(12-4-2-1-3-5-12)23-14-8-6-13(7-9-14)18(20)21/h1-11H/b17-15+.
What are the key properties of (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one?
(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one has a molecular weight of 325.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one is sourced from PubChem (CID 164685911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).