(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one

C15H17F3N2OS — CID 135989491

IUPAC(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one
SMILESCC(C)[C@]1(C)S/C(=N\[C@@H](c2ccccc2)C(F)(F)F)NC1=O
InChIInChI=1S/C15H17F3N2OS/c1-9(2)14(3)12(21)20-13(22-14)19-11(15(16,17)18)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKeyIPSAPXHUJHULQX-FZMZJTMJSA-N
MW330.38 g/mol
LogP3.92
Rot. Bonds3

About (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one

(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one (PubChem CID 135989491) has the molecular formula C15H17F3N2OS and a molecular weight of 330.38 g/mol. Its IUPAC name is (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one
PubChem CID135989491
Molecular FormulaC15H17F3N2OS
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one
SMILESCC(C)[C@]1(C)S/C(=N\[C@@H](c2ccccc2)C(F)(F)F)NC1=O
InChIInChI=1S/C15H17F3N2OS/c1-9(2)14(3)12(21)20-13(22-14)19-11(15(16,17)18)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKeyIPSAPXHUJHULQX-FZMZJTMJSA-N
XLogP3.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one (CID 135989491) is (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one is CC(C)[C@]1(C)S/C(=N\[C@@H](c2ccccc2)C(F)(F)F)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The InChIKey is IPSAPXHUJHULQX-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H17F3N2OS/c1-9(2)14(3)12(21)20-13(22-14)19-11(15(16,17)18)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,19,20,21)/t11-,14-/m0/s1.
What are the key properties of (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one?
(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 330.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).