1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione

C16H15F3N2O2S2 — CID 157465767

IUPAC1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione
SMILESO=C(CCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C16H15F3N2O2S2/c17-16(18,19)11(23)4-2-1-3-10(22)12-13(9-5-6-9)25-15(21-12)14-20-7-8-24-14/h7-9H,1-6H2
InChIKeyWICJXVLFLWOPSB-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.02
Rot. Bonds8

About 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione

1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione (PubChem CID 157465767) has the molecular formula C16H15F3N2O2S2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione.

Molecular Properties

Compound Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione
PubChem CID157465767
Molecular FormulaC16H15F3N2O2S2
Molecular Weight388.44 g/mol
Exact Mass388.05
IUPAC Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione
SMILESO=C(CCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C16H15F3N2O2S2/c17-16(18,19)11(23)4-2-1-3-10(22)12-13(9-5-6-9)25-15(21-12)14-20-7-8-24-14/h7-9H,1-6H2
InChIKeyWICJXVLFLWOPSB-UHFFFAOYSA-N
XLogP5.02
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.02
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 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione?
The IUPAC name of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione (CID 157465767) is 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione.
What is the SMILES notation for 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione?
The canonical SMILES for 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione is O=C(CCCCC(=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]-7,7,7-trifluoroheptane-1,6-dione?
The InChIKey is WICJXVLFLWOPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S2/c17-16(18,19)11(23)4-2-1-3-10(22)12-13(9-5-6-9)25-15(21-12)14-20-7-8-24-14/h7-9H,1-6H2.
What are the key properties of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione?
1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7,7,7-trifluoroheptane-1,6-dione has a molecular weight of 388.44 g/mol, XLogP of 5.02, 8 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]-7,7,7-trifluoroheptane-1,6-dione is sourced from PubChem (CID 157465767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).