(3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one

C13H7NO4S — CID 45051478

IUPAC(3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one
SMILESO=C1Sc2ccccc2/C1=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H7NO4S/c15-13-10(9-3-1-2-4-11(9)19-13)7-8-5-6-12(18-8)14(16)17/h1-7H/b10-7-
InChIKeyMTZOAFSRTLAIPJ-YFHOEESVSA-N
MW273.27 g/mol
LogP3.36
Rot. Bonds2

About (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one

(3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one (PubChem CID 45051478) has the molecular formula C13H7NO4S and a molecular weight of 273.27 g/mol. Its IUPAC name is (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one.

Molecular Properties

Compound Name(3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one
PubChem CID45051478
Molecular FormulaC13H7NO4S
Molecular Weight273.27 g/mol
Exact Mass273.01
IUPAC Name(3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one
SMILESO=C1Sc2ccccc2/C1=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H7NO4S/c15-13-10(9-3-1-2-4-11(9)19-13)7-8-5-6-12(18-8)14(16)17/h1-7H/b10-7-
InChIKeyMTZOAFSRTLAIPJ-YFHOEESVSA-N
XLogP3.36
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

azane;5-nitrofuran-2-carbaldehyde
CID 174516774
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 6528864
2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
CID 891520
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381456
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
(5Z)-2-methylimino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135789836
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
(5Z)-3-ethyl-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23274908
5-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1211318
(5Z)-2-(2-fluorophenyl)imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137162488
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one?
The IUPAC name of (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one (CID 45051478) is (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one.
What is the SMILES notation for (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one?
The canonical SMILES for (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one is O=C1Sc2ccccc2/C1=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one?
The InChIKey is MTZOAFSRTLAIPJ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H7NO4S/c15-13-10(9-3-1-2-4-11(9)19-13)7-8-5-6-12(18-8)14(16)17/h1-7H/b10-7-.
What are the key properties of (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one?
(3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one has a molecular weight of 273.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-2-one is sourced from PubChem (CID 45051478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).