2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C24H11FN2O3S — CID 168735537

IUPAC2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccc(F)cc4)nc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H11FN2O3S/c25-15-7-5-12(6-8-15)22-27-24-23(30-22)26-19(31-24)11-18-20(28)16-9-13-3-1-2-4-14(13)10-17(16)21(18)29/h1-11H
InChIKeyQPIASHXUFSUARA-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.71
Rot. Bonds2

About 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735537) has the molecular formula C24H11FN2O3S and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735537
Molecular FormulaC24H11FN2O3S
Molecular Weight426.43 g/mol
Exact Mass426.05
IUPAC Name2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccc(F)cc4)nc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H11FN2O3S/c25-15-7-5-12(6-8-15)22-27-24-23(30-22)26-19(31-24)11-18-20(28)16-9-13-3-1-2-4-14(13)10-17(16)21(18)29/h1-11H
InChIKeyQPIASHXUFSUARA-UHFFFAOYSA-N
XLogP5.71
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735537) is 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccc(F)cc4)nc3s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is QPIASHXUFSUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11FN2O3S/c25-15-7-5-12(6-8-15)22-27-24-23(30-22)26-19(31-24)11-18-20(28)16-9-13-3-1-2-4-14(13)10-17(16)21(18)29/h1-11H.
What are the key properties of 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 426.43 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).