(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one

C20H11NO5S — CID 168736305

IUPAC(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C\c2nc3oc(-c4ccccc4)cc3o2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H11NO5S/c22-19-13-8-4-5-9-16(13)27(23,24)17(19)11-18-21-20-15(25-18)10-14(26-20)12-6-2-1-3-7-12/h1-11H/b17-11+
InChIKeyNUDFYTVZHYBMEV-GZTJUZNOSA-N
MW377.38 g/mol
LogP4.10
Rot. Bonds2

About (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one

(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one (PubChem CID 168736305) has the molecular formula C20H11NO5S and a molecular weight of 377.38 g/mol. Its IUPAC name is (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one
PubChem CID168736305
Molecular FormulaC20H11NO5S
Molecular Weight377.38 g/mol
Exact Mass377.04
IUPAC Name(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C\c2nc3oc(-c4ccccc4)cc3o2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H11NO5S/c22-19-13-8-4-5-9-16(13)27(23,24)17(19)11-18-21-20-15(25-18)10-14(26-20)12-6-2-1-3-7-12/h1-11H/b17-11+
InChIKeyNUDFYTVZHYBMEV-GZTJUZNOSA-N
XLogP4.10
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one (CID 168736305) is (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one is O=C1/C(=C\c2nc3oc(-c4ccccc4)cc3o2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one?
The InChIKey is NUDFYTVZHYBMEV-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H11NO5S/c22-19-13-8-4-5-9-16(13)27(23,24)17(19)11-18-21-20-15(25-18)10-14(26-20)12-6-2-1-3-7-12/h1-11H/b17-11+.
What are the key properties of (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one?
(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one has a molecular weight of 377.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 168736305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).