1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione

C18H19F3N2O2S2 — CID 157465768

IUPAC1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione
SMILESO=C(CCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C18H19F3N2O2S2/c19-18(20,21)13(25)6-4-2-1-3-5-12(24)14-15(11-7-8-11)27-17(23-14)16-22-9-10-26-16/h9-11H,1-8H2
InChIKeyFOHARQPZDGRUSX-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.80
Rot. Bonds10

About 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione

1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione (PubChem CID 157465768) has the molecular formula C18H19F3N2O2S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione.

Molecular Properties

Compound Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione
PubChem CID157465768
Molecular FormulaC18H19F3N2O2S2
Molecular Weight416.49 g/mol
Exact Mass416.08
IUPAC Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione
SMILESO=C(CCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C18H19F3N2O2S2/c19-18(20,21)13(25)6-4-2-1-3-5-12(24)14-15(11-7-8-11)27-17(23-14)16-22-9-10-26-16/h9-11H,1-8H2
InChIKeyFOHARQPZDGRUSX-UHFFFAOYSA-N
XLogP5.80
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione?
The IUPAC name of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione (CID 157465768) is 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione.
What is the SMILES notation for 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione?
The canonical SMILES for 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione is O=C(CCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1.
What is the InChIKey of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione?
The InChIKey is FOHARQPZDGRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S2/c19-18(20,21)13(25)6-4-2-1-3-5-12(24)14-15(11-7-8-11)27-17(23-14)16-22-9-10-26-16/h9-11H,1-8H2.
What are the key properties of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione?
1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione has a molecular weight of 416.49 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-9,9,9-trifluorononane-1,8-dione is sourced from PubChem (CID 157465768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).