2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C25H8F5NO3S — CID 168735919

IUPAC2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4c(F)c(F)c(F)c(F)c4F)cc3o2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H8F5NO3S/c26-18-17(19(27)21(29)22(30)20(18)28)15-8-14-25(35-15)31-16(34-14)7-13-23(32)11-5-9-3-1-2-4-10(9)6-12(11)24(13)33/h1-8H
InChIKeyNVUIFVAIUQRPJR-UHFFFAOYSA-N
MW497.40 g/mol
LogP6.87
Rot. Bonds2

About 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735919) has the molecular formula C25H8F5NO3S and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735919
Molecular FormulaC25H8F5NO3S
Molecular Weight497.40 g/mol
Exact Mass497.01
IUPAC Name2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4c(F)c(F)c(F)c(F)c4F)cc3o2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H8F5NO3S/c26-18-17(19(27)21(29)22(30)20(18)28)15-8-14-25(35-15)31-16(34-14)7-13-23(32)11-5-9-3-1-2-4-10(9)6-12(11)24(13)33/h1-8H
InChIKeyNVUIFVAIUQRPJR-UHFFFAOYSA-N
XLogP6.87
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 56.87
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 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) is 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4c(F)c(F)c(F)c(F)c4F)cc3o2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is NVUIFVAIUQRPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H8F5NO3S/c26-18-17(19(27)21(29)22(30)20(18)28)15-8-14-25(35-15)31-16(34-14)7-13-23(32)11-5-9-3-1-2-4-10(9)6-12(11)24(13)33/h1-8H.
What are the key properties of 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 497.40 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3,4,5,6-pentafluorophenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).