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

C17H17F3N2O2S2 — CID 147208275

IUPAC1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
SMILESO=C(CCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C17H17F3N2O2S2/c18-17(19,20)12(24)5-3-1-2-4-11(23)13-14(10-6-7-10)26-16(22-13)15-21-8-9-25-15/h8-10H,1-7H2
InChIKeyCERUNNLFEBQQAX-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.41
Rot. Bonds9

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

1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione (PubChem CID 147208275) has the molecular formula C17H17F3N2O2S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione.

Molecular Properties

Compound Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
PubChem CID147208275
Molecular FormulaC17H17F3N2O2S2
Molecular Weight402.46 g/mol
Exact Mass402.07
IUPAC Name1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
SMILESO=C(CCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C17H17F3N2O2S2/c18-17(19,20)12(24)5-3-1-2-4-11(23)13-14(10-6-7-10)26-16(22-13)15-21-8-9-25-15/h8-10H,1-7H2
InChIKeyCERUNNLFEBQQAX-UHFFFAOYSA-N
XLogP5.41
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.41
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]-8,8,8-trifluorooctane-1,7-dione?
The IUPAC name of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione (CID 147208275) is 1-[5-cyclopropyl-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-cyclopropyl-2-(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-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione is O=C(CCCCCC(=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]-8,8,8-trifluorooctane-1,7-dione?
The InChIKey is CERUNNLFEBQQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S2/c18-17(19,20)12(24)5-3-1-2-4-11(23)13-14(10-6-7-10)26-16(22-13)15-21-8-9-25-15/h8-10H,1-7H2.
What are the key properties of 1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione?
1-[5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione has a molecular weight of 402.46 g/mol, XLogP of 5.41, 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-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione is sourced from PubChem (CID 147208275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).