1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione

C16H17F3N2O2S2 — CID 148897614

IUPAC1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
SMILESCCc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O2S2/c1-2-11-13(21-15(25-11)14-20-8-9-24-14)10(22)6-4-3-5-7-12(23)16(17,18)19/h8-9H,2-7H2,1H3
InChIKeyPGEAXZWTDYKXDG-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.09
Rot. Bonds9

About 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione

1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione (PubChem CID 148897614) has the molecular formula C16H17F3N2O2S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione.

Molecular Properties

Compound Name1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
PubChem CID148897614
Molecular FormulaC16H17F3N2O2S2
Molecular Weight390.45 g/mol
Exact Mass390.07
IUPAC Name1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
SMILESCCc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O2S2/c1-2-11-13(21-15(25-11)14-20-8-9-24-14)10(22)6-4-3-5-7-12(23)16(17,18)19/h8-9H,2-7H2,1H3
InChIKeyPGEAXZWTDYKXDG-UHFFFAOYSA-N
XLogP5.09
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-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-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
The IUPAC name of 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione (CID 148897614) is 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione.
What is the SMILES notation for 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
The canonical SMILES for 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione is CCc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)C(F)(F)F.
What is the InChIKey of 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
The InChIKey is PGEAXZWTDYKXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S2/c1-2-11-13(21-15(25-11)14-20-8-9-24-14)10(22)6-4-3-5-7-12(23)16(17,18)19/h8-9H,2-7H2,1H3.
What are the key properties of 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione has a molecular weight of 390.45 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione is sourced from PubChem (CID 148897614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).