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

C25H12FNO3S — CID 168735482

IUPAC2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccc(F)cc4)cc3o2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H12FNO3S/c26-16-7-5-13(6-8-16)21-12-20-25(31-21)27-22(30-20)11-19-23(28)17-9-14-3-1-2-4-15(14)10-18(17)24(19)29/h1-12H
InChIKeyOCMNGXZSKJJYRD-UHFFFAOYSA-N
MW425.44 g/mol
LogP6.31
Rot. Bonds2

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

2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735482) has the molecular formula C25H12FNO3S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735482
Molecular FormulaC25H12FNO3S
Molecular Weight425.44 g/mol
Exact Mass425.05
IUPAC Name2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccc(F)cc4)cc3o2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H12FNO3S/c26-16-7-5-13(6-8-16)21-12-20-25(31-21)27-22(30-20)11-19-23(28)17-9-14-3-1-2-4-15(14)10-18(17)24(19)29/h1-12H
InChIKeyOCMNGXZSKJJYRD-UHFFFAOYSA-N
XLogP6.31
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 56.31
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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Related Compounds

5,6-Difluoro-2-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
CID 168735481
2-[[2-(4-Fluorophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735537
2-[[5-(4-Fluorophenyl)furo[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735793
4,5,6,7-Tetrafluoro-2-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
CID 168735834
2-[[5-(2,3,4,5,6-Pentafluorophenyl)furo[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735849
2-[[5-(2,3,4,5,6-Pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735919
4,7-Difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
CID 168736132
4,5,6,7-Tetrafluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
CID 168736199
5,6-Difluoro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
CID 168736304
4,7-Difluoro-2-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
CID 168736324
4,5,6,7-Tetrafluoro-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione
CID 169798565
5,6-Difluoro-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione
CID 169798572

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735482) is 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccc(F)cc4)cc3o2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is OCMNGXZSKJJYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12FNO3S/c26-16-7-5-13(6-8-16)21-12-20-25(31-21)27-22(30-20)11-19-23(28)17-9-14-3-1-2-4-15(14)10-18(17)24(19)29/h1-12H.
What are the key properties of 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 425.44 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).