(5R)-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

C26H30F6N4O4S2 — CID 158441696

IUPAC(5R)-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
SMILESCc1cc(C/N=C2/NC(=O)[C@@H](C(C)C)S2)c(C(F)(F)F)o1.Cc1cc(C/N=C2/NC(=O)[C@H](C(C)C)S2)c(C(F)(F)F)o1
InChIInChI=1S/2C13H15F3N2O2S/c2*1-6(2)9-11(19)18-12(21-9)17-5-8-4-7(3)20-10(8)13(14,15)16/h2*4,6,9H,5H2,1-3H3,(H,17,18,19)/t2*9-/m10/s1
InChIKeyHCWXUONSZAOTLA-IGXPJQGBSA-N
MW640.67 g/mol
LogP6.70
Rot. Bonds6

About (5R)-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

(5R)-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 158441696) has the molecular formula C26H30F6N4O4S2 and a molecular weight of 640.67 g/mol. Its IUPAC name is (5R)-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.

Molecular Properties

Compound Name(5R)-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 CID158441696
Molecular FormulaC26H30F6N4O4S2
Molecular Weight640.67 g/mol
Exact Mass640.16
IUPAC Name(5R)-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
SMILESCc1cc(C/N=C2/NC(=O)[C@@H](C(C)C)S2)c(C(F)(F)F)o1.Cc1cc(C/N=C2/NC(=O)[C@H](C(C)C)S2)c(C(F)(F)F)o1
InChIInChI=1S/2C13H15F3N2O2S/c2*1-6(2)9-11(19)18-12(21-9)17-5-8-4-7(3)20-10(8)13(14,15)16/h2*4,6,9H,5H2,1-3H3,(H,17,18,19)/t2*9-/m10/s1
InChIKeyHCWXUONSZAOTLA-IGXPJQGBSA-N
XLogP6.70
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (5R)-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?
The IUPAC name of (5R)-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 (CID 158441696) is (5R)-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.
What is the SMILES notation for (5R)-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?
The canonical SMILES for (5R)-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 is Cc1cc(C/N=C2/NC(=O)[C@@H](C(C)C)S2)c(C(F)(F)F)o1.Cc1cc(C/N=C2/NC(=O)[C@H](C(C)C)S2)c(C(F)(F)F)o1.
What is the InChIKey of (5R)-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?
The InChIKey is HCWXUONSZAOTLA-IGXPJQGBSA-N. The full InChI is InChI=1S/2C13H15F3N2O2S/c2*1-6(2)9-11(19)18-12(21-9)17-5-8-4-7(3)20-10(8)13(14,15)16/h2*4,6,9H,5H2,1-3H3,(H,17,18,19)/t2*9-/m10/s1.
What are the key properties of (5R)-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?
(5R)-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 640.67 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-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 is sourced from PubChem (CID 158441696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).