3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one

C20H19N3O2S — CID 54035584

IUPAC3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=C2Oc3ccccc3N2CC)N(c2ccccc2)C1=S
InChIInChI=1S/C20H19N3O2S/c1-3-21-15-12-8-9-13-16(15)25-19(21)17-18(24)22(4-2)20(26)23(17)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3
InChIKeyLISAVHXAMJPZOY-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.73
Rot. Bonds3

About 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one

3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 54035584) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID54035584
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=C2Oc3ccccc3N2CC)N(c2ccccc2)C1=S
InChIInChI=1S/C20H19N3O2S/c1-3-21-15-12-8-9-13-16(15)25-19(21)17-18(24)22(4-2)20(26)23(17)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3
InChIKeyLISAVHXAMJPZOY-UHFFFAOYSA-N
XLogP3.73
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one (CID 54035584) is 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=C2Oc3ccccc3N2CC)N(c2ccccc2)C1=S.
What is the InChIKey of 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LISAVHXAMJPZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-21-15-12-8-9-13-16(15)25-19(21)17-18(24)22(4-2)20(26)23(17)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one?
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 365.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 54035584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).