(5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one

C19H14F2N2O5S — CID 2485778

IUPAC(5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one
SMILESO=C1OCC[C@@H]1SC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O5S/c20-18(21)28-12-5-3-11(4-6-12)23-16(24)14(10-13-2-1-8-26-13)22-19(23)29-15-7-9-27-17(15)25/h1-6,8,10,15,18H,7,9H2/b14-10+/t15-/m0/s1
InChIKeyRDJLDBOPSAMRKO-IPJDOKCGSA-N
MW420.39 g/mol
LogP3.67
Rot. Bonds5

About (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one

(5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one (PubChem CID 2485778) has the molecular formula C19H14F2N2O5S and a molecular weight of 420.39 g/mol. Its IUPAC name is (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one.

Molecular Properties

Compound Name(5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one
PubChem CID2485778
Molecular FormulaC19H14F2N2O5S
Molecular Weight420.39 g/mol
Exact Mass420.06
IUPAC Name(5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one
SMILESO=C1OCC[C@@H]1SC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O5S/c20-18(21)28-12-5-3-11(4-6-12)23-16(24)14(10-13-2-1-8-26-13)22-19(23)29-15-7-9-27-17(15)25/h1-6,8,10,15,18H,7,9H2/b14-10+/t15-/m0/s1
InChIKeyRDJLDBOPSAMRKO-IPJDOKCGSA-N
XLogP3.67
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one?
The IUPAC name of (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one (CID 2485778) is (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one.
What is the SMILES notation for (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one?
The canonical SMILES for (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one is O=C1OCC[C@@H]1SC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1.
What is the InChIKey of (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one?
The InChIKey is RDJLDBOPSAMRKO-IPJDOKCGSA-N. The full InChI is InChI=1S/C19H14F2N2O5S/c20-18(21)28-12-5-3-11(4-6-12)23-16(24)14(10-13-2-1-8-26-13)22-19(23)29-15-7-9-27-17(15)25/h1-6,8,10,15,18H,7,9H2/b14-10+/t15-/m0/s1.
What are the key properties of (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one?
(5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one has a molecular weight of 420.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[(3S)-2-oxooxolan-3-yl]sulfanylimidazol-4-one is sourced from PubChem (CID 2485778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).