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

C15H13F3N2O2S2 — CID 148779992

IUPAC1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione
SMILESO=C(CCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C15H13F3N2O2S2/c16-15(17,18)10(22)3-1-2-9(21)11-12(8-4-5-8)24-14(20-11)13-19-6-7-23-13/h6-8H,1-5H2
InChIKeyOKCLGIZEWYUASX-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.63
Rot. Bonds7

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

1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione (PubChem CID 148779992) has the molecular formula C15H13F3N2O2S2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione.

Molecular Properties

Compound Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione
PubChem CID148779992
Molecular FormulaC15H13F3N2O2S2
Molecular Weight374.41 g/mol
Exact Mass374.04
IUPAC Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione
SMILESO=C(CCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C15H13F3N2O2S2/c16-15(17,18)10(22)3-1-2-9(21)11-12(8-4-5-8)24-14(20-11)13-19-6-7-23-13/h6-8H,1-5H2
InChIKeyOKCLGIZEWYUASX-UHFFFAOYSA-N
XLogP4.63
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-6,6,6-trifluorohexane-1,5-dione?
The IUPAC name of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione (CID 148779992) is 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione.
What is the SMILES notation for 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione?
The canonical SMILES for 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione is O=C(CCCC(=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]-6,6,6-trifluorohexane-1,5-dione?
The InChIKey is OKCLGIZEWYUASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S2/c16-15(17,18)10(22)3-1-2-9(21)11-12(8-4-5-8)24-14(20-11)13-19-6-7-23-13/h6-8H,1-5H2.
What are the key properties of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione?
1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-6,6,6-trifluorohexane-1,5-dione has a molecular weight of 374.41 g/mol, XLogP of 4.63, 7 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]-6,6,6-trifluorohexane-1,5-dione is sourced from PubChem (CID 148779992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).