5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one

C16H19F3N2OS — CID 135513262

IUPAC5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
SMILESCC(C)C1(C)S/C(=N/[C@@H](C)c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C16H19F3N2OS/c1-9(2)15(4)13(22)21-14(23-15)20-10(3)11-6-5-7-12(8-11)16(17,18)19/h5-10H,1-4H3,(H,20,21,22)/t10-,15?/m0/s1
InChIKeyYZSCZYQSGGKTNN-MYHCZTBNSA-N
MW344.40 g/mol
LogP4.40
Rot. Bonds3

About 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one

5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (PubChem CID 135513262) has the molecular formula C16H19F3N2OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
PubChem CID135513262
Molecular FormulaC16H19F3N2OS
Molecular Weight344.40 g/mol
Exact Mass344.12
IUPAC Name5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
SMILESCC(C)C1(C)S/C(=N/[C@@H](C)c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C16H19F3N2OS/c1-9(2)15(4)13(22)21-14(23-15)20-10(3)11-6-5-7-12(8-11)16(17,18)19/h5-10H,1-4H3,(H,20,21,22)/t10-,15?/m0/s1
InChIKeyYZSCZYQSGGKTNN-MYHCZTBNSA-N
XLogP4.40
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.40
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 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (CID 135513262) is 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is CC(C)C1(C)S/C(=N/[C@@H](C)c2cccc(C(F)(F)F)c2)NC1=O.
What is the InChIKey of 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The InChIKey is YZSCZYQSGGKTNN-MYHCZTBNSA-N. The full InChI is InChI=1S/C16H19F3N2OS/c1-9(2)15(4)13(22)21-14(23-15)20-10(3)11-6-5-7-12(8-11)16(17,18)19/h5-10H,1-4H3,(H,20,21,22)/t10-,15?/m0/s1.
What are the key properties of 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 344.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-propan-2-yl-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135513262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).