9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C24H23F3N2OS2 — CID 22891382

IUPAC9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCSc2nccs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H23F3N2OS2/c25-24(26,27)16-29-21(30)23(12-6-1-7-14-31-22-28-13-15-32-22)19-10-4-2-8-17(19)18-9-3-5-11-20(18)23/h2-5,8-11,13,15H,1,6-7,12,14,16H2,(H,29,30)
InChIKeyLNVFIVNSNVKEGJ-UHFFFAOYSA-N
MW476.59 g/mol
LogP6.44
Rot. Bonds9

About 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891382) has the molecular formula C24H23F3N2OS2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891382
Molecular FormulaC24H23F3N2OS2
Molecular Weight476.59 g/mol
Exact Mass476.12
IUPAC Name9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCSc2nccs2)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H23F3N2OS2/c25-24(26,27)16-29-21(30)23(12-6-1-7-14-31-22-28-13-15-32-22)19-10-4-2-8-17(19)18-9-3-5-11-20(18)23/h2-5,8-11,13,15H,1,6-7,12,14,16H2,(H,29,30)
InChIKeyLNVFIVNSNVKEGJ-UHFFFAOYSA-N
XLogP6.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891382) is 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCCSc2nccs2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is LNVFIVNSNVKEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2OS2/c25-24(26,27)16-29-21(30)23(12-6-1-7-14-31-22-28-13-15-32-22)19-10-4-2-8-17(19)18-9-3-5-11-20(18)23/h2-5,8-11,13,15H,1,6-7,12,14,16H2,(H,29,30).
What are the key properties of 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 476.59 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).