[4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C18H17NO4S — CID 816391

IUPAC[4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C18H17NO4S/c20-17(8-7-15-2-1-11-22-15)23-16-5-3-14(4-6-16)18(24)19-9-12-21-13-10-19/h1-8,11H,9-10,12-13H2/b8-7+
InChIKeyZQRLRGJJVAIZDT-BQYQJAHWSA-N
MW343.40 g/mol
LogP2.91
Rot. Bonds4

About [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 816391) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID816391
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C18H17NO4S/c20-17(8-7-15-2-1-11-22-15)23-16-5-3-14(4-6-16)18(24)19-9-12-21-13-10-19/h1-8,11H,9-10,12-13H2/b8-7+
InChIKeyZQRLRGJJVAIZDT-BQYQJAHWSA-N
XLogP2.91
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 816391) is [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)Oc1ccc(C(=S)N2CCOCC2)cc1.
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is ZQRLRGJJVAIZDT-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-17(8-7-15-2-1-11-22-15)23-16-5-3-14(4-6-16)18(24)19-9-12-21-13-10-19/h1-8,11H,9-10,12-13H2/b8-7+.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 343.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-4-carbothioyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 816391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).