5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione

C21H9F2NO3S — CID 168736304

IUPAC5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C21H9F2NO3S/c22-14-6-11-12(7-15(14)23)20(26)13(19(11)25)8-18-24-21-16(27-18)9-17(28-21)10-4-2-1-3-5-10/h1-9H
InChIKeyRLERVQFHEIPQHA-UHFFFAOYSA-N
MW393.37 g/mol
LogP5.30
Rot. Bonds2

About 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione

5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168736304) has the molecular formula C21H9F2NO3S and a molecular weight of 393.37 g/mol. Its IUPAC name is 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
PubChem CID168736304
Molecular FormulaC21H9F2NO3S
Molecular Weight393.37 g/mol
Exact Mass393.03
IUPAC Name5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C21H9F2NO3S/c22-14-6-11-12(7-15(14)23)20(26)13(19(11)25)8-18-24-21-16(27-18)9-17(28-21)10-4-2-1-3-5-10/h1-9H
InChIKeyRLERVQFHEIPQHA-UHFFFAOYSA-N
XLogP5.30
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione (CID 168736304) is 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The InChIKey is RLERVQFHEIPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F2NO3S/c22-14-6-11-12(7-15(14)23)20(26)13(19(11)25)8-18-24-21-16(27-18)9-17(28-21)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 393.37 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168736304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).