(3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione

C16H12O3S — CID 10779410

IUPAC(3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione
SMILESCOc1ccc(C2=C/C(=C\c3ccco3)C(=S)O2)cc1
InChIInChI=1S/C16H12O3S/c1-17-13-6-4-11(5-7-13)15-10-12(16(20)19-15)9-14-3-2-8-18-14/h2-10H,1H3/b12-9+
InChIKeyWKVXYLPZNVCAAS-FMIVXFBMSA-N
MW284.34 g/mol
LogP4.07
Rot. Bonds3

About (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione

(3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione (PubChem CID 10779410) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione.

Molecular Properties

Compound Name(3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione
PubChem CID10779410
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name(3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione
SMILESCOc1ccc(C2=C/C(=C\c3ccco3)C(=S)O2)cc1
InChIInChI=1S/C16H12O3S/c1-17-13-6-4-11(5-7-13)15-10-12(16(20)19-15)9-14-3-2-8-18-14/h2-10H,1H3/b12-9+
InChIKeyWKVXYLPZNVCAAS-FMIVXFBMSA-N
XLogP4.07
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(furan-2-ylmethylidene)-5-phenylfuran-2-thione
CID 10706116
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470
2-[(E)-2-(4-methoxyphenyl)ethenyl]furan
CID 11052638
5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
CID 795137
[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2880838
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126057330
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126059452
3-[(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)furan-2-one
CID 809070

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione?
The IUPAC name of (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione (CID 10779410) is (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione.
What is the SMILES notation for (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione?
The canonical SMILES for (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione is COc1ccc(C2=C/C(=C\c3ccco3)C(=S)O2)cc1.
What is the InChIKey of (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione?
The InChIKey is WKVXYLPZNVCAAS-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H12O3S/c1-17-13-6-4-11(5-7-13)15-10-12(16(20)19-15)9-14-3-2-8-18-14/h2-10H,1H3/b12-9+.
What are the key properties of (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione?
(3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione has a molecular weight of 284.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione is sourced from PubChem (CID 10779410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).