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

C18H19F3N2O2S2 — CID 159397663

IUPAC1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
SMILESCc1cnc(-c2nc(C(=O)CCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIInChI=1S/C18H19F3N2O2S2/c1-10-9-22-16(26-10)17-23-14(15(27-17)11-7-8-11)12(24)5-3-2-4-6-13(25)18(19,20)21/h9,11H,2-8H2,1H3
InChIKeyLMYBWHBWZMEWTK-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.72
Rot. Bonds9

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

1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione (PubChem CID 159397663) has the molecular formula C18H19F3N2O2S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione.

Molecular Properties

Compound Name1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
PubChem CID159397663
Molecular FormulaC18H19F3N2O2S2
Molecular Weight416.49 g/mol
Exact Mass416.08
IUPAC Name1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
SMILESCc1cnc(-c2nc(C(=O)CCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIInChI=1S/C18H19F3N2O2S2/c1-10-9-22-16(26-10)17-23-14(15(27-17)11-7-8-11)12(24)5-3-2-4-6-13(25)18(19,20)21/h9,11H,2-8H2,1H3
InChIKeyLMYBWHBWZMEWTK-UHFFFAOYSA-N
XLogP5.72
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.72
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-(5-methyl-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-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
The IUPAC name of 1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione (CID 159397663) is 1-[5-cyclopropyl-2-(5-methyl-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-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
The canonical SMILES for 1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione is Cc1cnc(-c2nc(C(=O)CCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1.
What is the InChIKey of 1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
The InChIKey is LMYBWHBWZMEWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S2/c1-10-9-22-16(26-10)17-23-14(15(27-17)11-7-8-11)12(24)5-3-2-4-6-13(25)18(19,20)21/h9,11H,2-8H2,1H3.
What are the key properties of 1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione has a molecular weight of 416.49 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione is sourced from PubChem (CID 159397663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).