(NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide

C17H14F5N3O3S — CID 24852409

IUPAC(NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide
SMILESC=C1CN(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/C(=N/C(=O)N2CC[C@H](F)C2)S1
InChIInChI=1S/C17H14F5N3O3S/c1-9-7-25(15(29-9)23-14(26)24-5-4-10(18)8-24)11-2-3-12-13(6-11)28-17(21,22)16(19,20)27-12/h2-3,6,10H,1,4-5,7-8H2/b23-15-/t10-/m0/s1
InChIKeyZEWRZZJAEVJJEY-ZAIYXHSPSA-N
MW435.37 g/mol
LogP4.23
Rot. Bonds1

About (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide

(NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide (PubChem CID 24852409) has the molecular formula C17H14F5N3O3S and a molecular weight of 435.37 g/mol. Its IUPAC name is (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide
PubChem CID24852409
Molecular FormulaC17H14F5N3O3S
Molecular Weight435.37 g/mol
Exact Mass435.07
IUPAC Name(NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide
SMILESC=C1CN(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/C(=N/C(=O)N2CC[C@H](F)C2)S1
InChIInChI=1S/C17H14F5N3O3S/c1-9-7-25(15(29-9)23-14(26)24-5-4-10(18)8-24)11-2-3-12-13(6-11)28-17(21,22)16(19,20)27-12/h2-3,6,10H,1,4-5,7-8H2/b23-15-/t10-/m0/s1
InChIKeyZEWRZZJAEVJJEY-ZAIYXHSPSA-N
XLogP4.23
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide?
The IUPAC name of (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide (CID 24852409) is (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide.
What is the SMILES notation for (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide?
The canonical SMILES for (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide is C=C1CN(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/C(=N/C(=O)N2CC[C@H](F)C2)S1.
What is the InChIKey of (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide?
The InChIKey is ZEWRZZJAEVJJEY-ZAIYXHSPSA-N. The full InChI is InChI=1S/C17H14F5N3O3S/c1-9-7-25(15(29-9)23-14(26)24-5-4-10(18)8-24)11-2-3-12-13(6-11)28-17(21,22)16(19,20)27-12/h2-3,6,10H,1,4-5,7-8H2/b23-15-/t10-/m0/s1.
What are the key properties of (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide?
(NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide has a molecular weight of 435.37 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide is sourced from PubChem (CID 24852409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).