(5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one

C13H15F3N2O2S — CID 135989191

IUPAC(5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCc1cc(C/N=C2/NC(=O)[C@H](C(C)C)S2)c(C(F)(F)F)o1
InChIInChI=1S/C13H15F3N2O2S/c1-6(2)9-11(19)18-12(21-9)17-5-8-4-7(3)20-10(8)13(14,15)16/h4,6,9H,5H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyFCRDNCNPLBKNJJ-VIFPVBQESA-N
MW320.34 g/mol
LogP3.35
Rot. Bonds3

About (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one

(5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 135989191) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID135989191
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name(5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCc1cc(C/N=C2/NC(=O)[C@H](C(C)C)S2)c(C(F)(F)F)o1
InChIInChI=1S/C13H15F3N2O2S/c1-6(2)9-11(19)18-12(21-9)17-5-8-4-7(3)20-10(8)13(14,15)16/h4,6,9H,5H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyFCRDNCNPLBKNJJ-VIFPVBQESA-N
XLogP3.35
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one (CID 135989191) is (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one is Cc1cc(C/N=C2/NC(=O)[C@H](C(C)C)S2)c(C(F)(F)F)o1.
What is the InChIKey of (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is FCRDNCNPLBKNJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-6(2)9-11(19)18-12(21-9)17-5-8-4-7(3)20-10(8)13(14,15)16/h4,6,9H,5H2,1-3H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one?
(5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 320.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).