(E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine

C14H13NO2S — CID 143568315

IUPAC(E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine
SMILESCOc1ccc(S/N=C/C=C/c2ccco2)cc1
InChIInChI=1S/C14H13NO2S/c1-16-12-6-8-14(9-7-12)18-15-10-2-4-13-5-3-11-17-13/h2-11H,1H3/b4-2+,15-10+
InChIKeyQBCWZAZKSPLWBI-NYGWLLIDSA-N
MW259.33 g/mol
LogP4.08
Rot. Bonds5

About (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine

(E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine (PubChem CID 143568315) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine
PubChem CID143568315
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine
SMILESCOc1ccc(S/N=C/C=C/c2ccco2)cc1
InChIInChI=1S/C14H13NO2S/c1-16-12-6-8-14(9-7-12)18-15-10-2-4-13-5-3-11-17-13/h2-11H,1H3/b4-2+,15-10+
InChIKeyQBCWZAZKSPLWBI-NYGWLLIDSA-N
XLogP4.08
TPSA34.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine?
The IUPAC name of (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine (CID 143568315) is (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine.
What is the SMILES notation for (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine?
The canonical SMILES for (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine is COc1ccc(S/N=C/C=C/c2ccco2)cc1.
What is the InChIKey of (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine?
The InChIKey is QBCWZAZKSPLWBI-NYGWLLIDSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-16-12-6-8-14(9-7-12)18-15-10-2-4-13-5-3-11-17-13/h2-11H,1H3/b4-2+,15-10+.
What are the key properties of (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine?
(E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine has a molecular weight of 259.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-3-(furan-2-yl)-N-(4-methoxyphenyl)sulfanylprop-2-en-1-imine is sourced from PubChem (CID 143568315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).