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

C25H12FNO2S2 — CID 168735495

IUPAC2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccc(F)cc4)cc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H12FNO2S2/c26-16-7-5-13(6-8-16)20-12-21-25(31-20)27-22(30-21)11-19-23(28)17-9-14-3-1-2-4-15(14)10-18(17)24(19)29/h1-12H
InChIKeyYXFOCUSVSDJFLJ-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.78
Rot. Bonds2

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

2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735495) has the molecular formula C25H12FNO2S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735495
Molecular FormulaC25H12FNO2S2
Molecular Weight441.51 g/mol
Exact Mass441.03
IUPAC Name2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccc(F)cc4)cc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H12FNO2S2/c26-16-7-5-13(6-8-16)20-12-21-25(31-20)27-22(30-21)11-19-23(28)17-9-14-3-1-2-4-15(14)10-18(17)24(19)29/h1-12H
InChIKeyYXFOCUSVSDJFLJ-UHFFFAOYSA-N
XLogP6.78
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.78
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 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735495) is 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-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]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccc(F)cc4)cc3s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is YXFOCUSVSDJFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12FNO2S2/c26-16-7-5-13(6-8-16)20-12-21-25(31-20)27-22(30-21)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]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(4-fluorophenyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 441.51 g/mol, XLogP of 6.78, 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]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).