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

C24H7F5N2O2S2 — CID 168736108

IUPAC2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4c(F)c(F)c(F)c(F)c4F)nc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H7F5N2O2S2/c25-15-14(16(26)18(28)19(29)17(15)27)22-31-24-23(35-22)30-13(34-24)7-12-20(32)10-5-8-3-1-2-4-9(8)6-11(10)21(12)33/h1-7H
InChIKeyBQOVGOFQLHZPER-UHFFFAOYSA-N
MW514.46 g/mol
LogP6.73
Rot. Bonds2

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

2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736108) has the molecular formula C24H7F5N2O2S2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168736108
Molecular FormulaC24H7F5N2O2S2
Molecular Weight514.46 g/mol
Exact Mass513.99
IUPAC Name2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4c(F)c(F)c(F)c(F)c4F)nc3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H7F5N2O2S2/c25-15-14(16(26)18(28)19(29)17(15)27)22-31-24-23(35-22)30-13(34-24)7-12-20(32)10-5-8-3-1-2-4-9(8)6-11(10)21(12)33/h1-7H
InChIKeyBQOVGOFQLHZPER-UHFFFAOYSA-N
XLogP6.73
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 56.73
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': '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)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736108) is 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4c(F)c(F)c(F)c(F)c4F)nc3s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is BQOVGOFQLHZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7F5N2O2S2/c25-15-14(16(26)18(28)19(29)17(15)27)22-31-24-23(35-22)30-13(34-24)7-12-20(32)10-5-8-3-1-2-4-9(8)6-11(10)21(12)33/h1-7H.
What are the key properties of 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 514.46 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).