8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione

C18H21F3N2O2S2 — CID 157465769

IUPAC8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O2S2/c1-11(2)10-13-15(23-17(27-13)16-22-8-9-26-16)12(24)6-4-3-5-7-14(25)18(19,20)21/h8-9,11H,3-7,10H2,1-2H3
InChIKeySCOXMUGVDGBEDP-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.73
Rot. Bonds10

About 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione

8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione (PubChem CID 157465769) has the molecular formula C18H21F3N2O2S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione.

Molecular Properties

Compound Name8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione
PubChem CID157465769
Molecular FormulaC18H21F3N2O2S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC Name8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O2S2/c1-11(2)10-13-15(23-17(27-13)16-22-8-9-26-16)12(24)6-4-3-5-7-14(25)18(19,20)21/h8-9,11H,3-7,10H2,1-2H3
InChIKeySCOXMUGVDGBEDP-UHFFFAOYSA-N
XLogP5.73
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The IUPAC name of 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione (CID 157465769) is 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione.
What is the SMILES notation for 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The canonical SMILES for 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione is CC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)C(F)(F)F.
What is the InChIKey of 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The InChIKey is SCOXMUGVDGBEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S2/c1-11(2)10-13-15(23-17(27-13)16-22-8-9-26-16)12(24)6-4-3-5-7-14(25)18(19,20)21/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione has a molecular weight of 418.51 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione is sourced from PubChem (CID 157465769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).